(2S,4R)-1-[1-(4-chlorophenyl)cyclohexanecarbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide

C30H30Cl2F3N3O5S — CID 59543525

IUPAC(2S,4R)-1-[1-(4-chlorophenyl)cyclohexanecarbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(OCC(F)(F)F)cc3Cl)CN2C(=O)C2(c3ccc(Cl)cc3)CCCCC2)CC1
InChIInChI=1S/C30H30Cl2F3N3O5S/c31-20-6-4-19(5-7-20)29(10-2-1-3-11-29)27(40)38-16-22(15-24(38)26(39)37-28(17-36)12-13-28)44(41,42)25-9-8-21(14-23(25)32)43-18-30(33,34)35/h4-9,14,22,24H,1-3,10-13,15-16,18H2,(H,37,39)/t22-,24+/m1/s1
InChIKeyCQECJHFXTVOTNU-VWNXMTODSA-N
MW672.55 g/mol
LogP5.75
Rot. Bonds8

About (2S,4R)-1-[1-(4-chlorophenyl)cyclohexanecarbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide

(2S,4R)-1-[1-(4-chlorophenyl)cyclohexanecarbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide (PubChem CID 59543525) has the molecular formula C30H30Cl2F3N3O5S and a molecular weight of 672.55 g/mol. Its IUPAC name is (2S,4R)-1-[1-(4-chlorophenyl)cyclohexanecarbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[1-(4-chlorophenyl)cyclohexanecarbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
PubChem CID59543525
Molecular FormulaC30H30Cl2F3N3O5S
Molecular Weight672.55 g/mol
Exact Mass671.12
IUPAC Name(2S,4R)-1-[1-(4-chlorophenyl)cyclohexanecarbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(OCC(F)(F)F)cc3Cl)CN2C(=O)C2(c3ccc(Cl)cc3)CCCCC2)CC1
InChIInChI=1S/C30H30Cl2F3N3O5S/c31-20-6-4-19(5-7-20)29(10-2-1-3-11-29)27(40)38-16-22(15-24(38)26(39)37-28(17-36)12-13-28)44(41,42)25-9-8-21(14-23(25)32)43-18-30(33,34)35/h4-9,14,22,24H,1-3,10-13,15-16,18H2,(H,37,39)/t22-,24+/m1/s1
InChIKeyCQECJHFXTVOTNU-VWNXMTODSA-N
XLogP5.75
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.55
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,4R)-1-[1-(4-chlorophenyl)cyclohexanecarbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[1-(4-chlorophenyl)cyclohexanecarbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[1-(4-chlorophenyl)cyclohexanecarbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide (CID 59543525) is (2S,4R)-1-[1-(4-chlorophenyl)cyclohexanecarbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[1-(4-chlorophenyl)cyclohexanecarbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[1-(4-chlorophenyl)cyclohexanecarbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide is N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(OCC(F)(F)F)cc3Cl)CN2C(=O)C2(c3ccc(Cl)cc3)CCCCC2)CC1.
What is the InChIKey of (2S,4R)-1-[1-(4-chlorophenyl)cyclohexanecarbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The InChIKey is CQECJHFXTVOTNU-VWNXMTODSA-N. The full InChI is InChI=1S/C30H30Cl2F3N3O5S/c31-20-6-4-19(5-7-20)29(10-2-1-3-11-29)27(40)38-16-22(15-24(38)26(39)37-28(17-36)12-13-28)44(41,42)25-9-8-21(14-23(25)32)43-18-30(33,34)35/h4-9,14,22,24H,1-3,10-13,15-16,18H2,(H,37,39)/t22-,24+/m1/s1.
What are the key properties of (2S,4R)-1-[1-(4-chlorophenyl)cyclohexanecarbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
(2S,4R)-1-[1-(4-chlorophenyl)cyclohexanecarbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide has a molecular weight of 672.55 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[1-(4-chlorophenyl)cyclohexanecarbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 59543525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).