(2S,4R)-N-(1-cyanocyclopropyl)-1-[4-(trifluoromethyl)cyclohexanecarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide

C24H25F6N3O4S — CID 46946412

IUPAC(2S,4R)-N-(1-cyanocyclopropyl)-1-[4-(trifluoromethyl)cyclohexanecarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3C(F)(F)F)CN2C(=O)C2CCC(C(F)(F)F)CC2)CC1
InChIInChI=1S/C24H25F6N3O4S/c25-23(26,27)15-7-5-14(6-8-15)21(35)33-12-16(11-18(33)20(34)32-22(13-31)9-10-22)38(36,37)19-4-2-1-3-17(19)24(28,29)30/h1-4,14-16,18H,5-12H2,(H,32,34)/t14?,15?,16-,18+/m1/s1
InChIKeyDQMNLDKDJDNRIO-IOTAOYMUSA-N
MW565.54 g/mol
LogP3.99
Rot. Bonds5

About (2S,4R)-N-(1-cyanocyclopropyl)-1-[4-(trifluoromethyl)cyclohexanecarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide

(2S,4R)-N-(1-cyanocyclopropyl)-1-[4-(trifluoromethyl)cyclohexanecarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (PubChem CID 46946412) has the molecular formula C24H25F6N3O4S and a molecular weight of 565.54 g/mol. Its IUPAC name is (2S,4R)-N-(1-cyanocyclopropyl)-1-[4-(trifluoromethyl)cyclohexanecarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-(1-cyanocyclopropyl)-1-[4-(trifluoromethyl)cyclohexanecarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
PubChem CID46946412
Molecular FormulaC24H25F6N3O4S
Molecular Weight565.54 g/mol
Exact Mass565.15
IUPAC Name(2S,4R)-N-(1-cyanocyclopropyl)-1-[4-(trifluoromethyl)cyclohexanecarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3C(F)(F)F)CN2C(=O)C2CCC(C(F)(F)F)CC2)CC1
InChIInChI=1S/C24H25F6N3O4S/c25-23(26,27)15-7-5-14(6-8-15)21(35)33-12-16(11-18(33)20(34)32-22(13-31)9-10-22)38(36,37)19-4-2-1-3-17(19)24(28,29)30/h1-4,14-16,18H,5-12H2,(H,32,34)/t14?,15?,16-,18+/m1/s1
InChIKeyDQMNLDKDJDNRIO-IOTAOYMUSA-N
XLogP3.99
TPSA107.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.54
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,4R)-N-(1-cyanocyclopropyl)-1-[4-(trifluoromethyl)cyclohexanecarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,4R)-4-(2-chloro-benzenesulfonyl)-1-cyclohexanecarbonyl-pyrrolidine-2-carboxylic acid (1-cyano-cyclopropyl)-amide
CID 59543629
(2S,4R)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 46946224
(2S,4R)-4-benzenesulfonyl-1-benzoyl-pyrrolidine-2-carboxylic acid (1-cyano-cyclopropyl)-amide
CID 59543520
(2S,4R)-N-(1-cyanocyclopropyl)-1-(1-(piperidin-1-yl)cyclopropanecarbonyl)-4-tosylpyrrolidine-2-carboxamide
CID 71711360
(2S,4R)-N-(1-cyanocyclopropyl)-1-(1-(piperidin-1-yl)cyclopropanecarbonyl)-4-(3-(trifluoromethyl)phenylsulfonyl)pyrrolidine-2-carboxamide
CID 71711362
US10689339, Example 41
CID 130366587
(2S,4R)-N-(1-methanimidoylcyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-ium-2-carboxamide
CID 78225550
(2S,4R)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 71577053
(2s,4r)-N-[1-(Iminomethyl)cyclopropyl]-4-[2-(Trifluoromethyl)phenyl]sulfonyl-Pyrrolidine-2-Carboxamide
CID 78225551
(2S,4R)-N-[1-[amino(sulfanyl)methyl]cyclopropyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 71819707
N-(1-methanimidoylcyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 139033501
N-(1-cyanocyclopropyl)-1-(oxan-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 46945022

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-1-[4-(trifluoromethyl)cyclohexanecarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-1-[4-(trifluoromethyl)cyclohexanecarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (CID 46946412) is (2S,4R)-N-(1-cyanocyclopropyl)-1-[4-(trifluoromethyl)cyclohexanecarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-(1-cyanocyclopropyl)-1-[4-(trifluoromethyl)cyclohexanecarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-(1-cyanocyclopropyl)-1-[4-(trifluoromethyl)cyclohexanecarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3C(F)(F)F)CN2C(=O)C2CCC(C(F)(F)F)CC2)CC1.
What is the InChIKey of (2S,4R)-N-(1-cyanocyclopropyl)-1-[4-(trifluoromethyl)cyclohexanecarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The InChIKey is DQMNLDKDJDNRIO-IOTAOYMUSA-N. The full InChI is InChI=1S/C24H25F6N3O4S/c25-23(26,27)15-7-5-14(6-8-15)21(35)33-12-16(11-18(33)20(34)32-22(13-31)9-10-22)38(36,37)19-4-2-1-3-17(19)24(28,29)30/h1-4,14-16,18H,5-12H2,(H,32,34)/t14?,15?,16-,18+/m1/s1.
What are the key properties of (2S,4R)-N-(1-cyanocyclopropyl)-1-[4-(trifluoromethyl)cyclohexanecarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
(2S,4R)-N-(1-cyanocyclopropyl)-1-[4-(trifluoromethyl)cyclohexanecarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide has a molecular weight of 565.54 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-(1-cyanocyclopropyl)-1-[4-(trifluoromethyl)cyclohexanecarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 46946412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).