S954-5397 Screening compound: (3S,4S)-1-[4-cyano-3-(trifluoromethyl)phenyl]-N,N-dimethyl-4-[1-(3-thienylmethyl)-4-piperidyl]tetrahydro-1H-pyrrole-3-carboxamide
Chemical Structure Depiction of ChemDiv screening compound S954-5397
(3S,4S)-1-[4-cyano-3-(trifluoromethyl)phenyl]-N,N-dimethyl-4-[1-(3-thienylmethyl)-4-piperidyl]tetrahydro-1H-pyrrole-3-carboxamide
Available from 1 mg
Formats:
- Glass Vials (4ml Glass Vials VWR #97047-678)
- 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)
Shiptime: 1 week worldwide delivery in most cases
Compound Identifiers
ChemDiv Compound ID
S954-5397
Molecular Formula
C25H29F3N4OS (C25 H29 F3 N4 OS)
Compound Name
(3S,4S)-1-[4-cyano-3-(trifluoromethyl)phenyl]-N,N-dimethyl-4-[1-(3-thienylmethyl)-4-piperidyl]tetrahydro-1H-pyrrole-3-carboxamide
IUPAC name
(3S4S)-1-[4-cyano-3-(trifluoromethyl)phenyl]-NN-dimethyl-4-{1-[(thiophen-3-yl)methyl]piperidin-4-yl}pyrrolidine-3-carboxamide
SMILES
CN(C)C([C@@H](CN(C1)c(cc2)cc(C(F)(F)F)c2C#N)[C@H]1C1CCN(Cc2cscc2)CC1)=O
InChI Key
Chemical and Physical Properties
Saltdata
n/a
Molecular Weight
490.59
Hydrogen Bond Acceptors Count
4.00
Hydrogen Bond Donors Count
0.00
Rotatable Bond Count
8.00
Number of Nitrogen and Oxygen Atoms
5
Partition Coefficient, logP
3.328
Distribution Coefficient, logD
2.053
Water Solubility, LogSw
-3.53
Polar Surface Area
41.460
Acid Dissociation Constant (pKa)
21.24
Base Dissociation Constant (pKb)
8.65
Number of Chiral Centers
2.00
Percent sp3 carbon bonding
52.00
S954-5397 in Drug Discovery
Included in Screening Libraries
Androgen Receptor Antagonists Library (4240 compounds)
300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)
PPI Helix Turn 3D-Mimetics Library (71298 compounds)
Protein-Protein Interaction Library (218420 compounds)
Included in 1.7M Stock Database
- Cancer
- Male
- Skin
- Endocrine
- Nuclear receptors
- Receptor's ligands
- PPI modulators
- PPI modulators
- Mimetics
References: we are preparing a list of scientific research reports with S954-5397 chemical compound. It will be published here after verification.
Frequently Asked Questions
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Available from 1 mg in Glass Vials or 96-tube racks.
ChemDiv sends parcels with Express services (UPS, WC).
- 1–2 days for small orders
- 2–4 weeks for large selections
- 0.5–50 mg of dry powder sample in single glass vials, custom vials
- DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)