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

C30H31ClF3N3O5S — CID 66770858

IUPAC(2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(1-phenylcyclohexanecarbonyl)pyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(OCC(F)(F)F)cc3Cl)CN2C(=O)C2(c3ccccc3)CCCCC2)CC1
InChIInChI=1S/C30H31ClF3N3O5S/c31-23-15-21(42-19-30(32,33)34)9-10-25(23)43(40,41)22-16-24(26(38)36-28(18-35)13-14-28)37(17-22)27(39)29(11-5-2-6-12-29)20-7-3-1-4-8-20/h1,3-4,7-10,15,22,24H,2,5-6,11-14,16-17,19H2,(H,36,38)/t22-,24+/m1/s1
InChIKeyUDHPZJBKBYGGEJ-VWNXMTODSA-N
MW638.11 g/mol
LogP5.10
Rot. Bonds8

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

(2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(1-phenylcyclohexanecarbonyl)pyrrolidine-2-carboxamide (PubChem CID 66770858) has the molecular formula C30H31ClF3N3O5S and a molecular weight of 638.11 g/mol. Its IUPAC name is (2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(1-phenylcyclohexanecarbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(1-phenylcyclohexanecarbonyl)pyrrolidine-2-carboxamide
PubChem CID66770858
Molecular FormulaC30H31ClF3N3O5S
Molecular Weight638.11 g/mol
Exact Mass637.16
IUPAC Name(2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(1-phenylcyclohexanecarbonyl)pyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(OCC(F)(F)F)cc3Cl)CN2C(=O)C2(c3ccccc3)CCCCC2)CC1
InChIInChI=1S/C30H31ClF3N3O5S/c31-23-15-21(42-19-30(32,33)34)9-10-25(23)43(40,41)22-16-24(26(38)36-28(18-35)13-14-28)37(17-22)27(39)29(11-5-2-6-12-29)20-7-3-1-4-8-20/h1,3-4,7-10,15,22,24H,2,5-6,11-14,16-17,19H2,(H,36,38)/t22-,24+/m1/s1
InChIKeyUDHPZJBKBYGGEJ-VWNXMTODSA-N
XLogP5.10
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.11
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(1-phenylcyclohexanecarbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(1-phenylcyclohexanecarbonyl)pyrrolidine-2-carboxamide (CID 66770858) is (2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(1-phenylcyclohexanecarbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(1-phenylcyclohexanecarbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(1-phenylcyclohexanecarbonyl)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(c3ccccc3)CCCCC2)CC1.
What is the InChIKey of (2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(1-phenylcyclohexanecarbonyl)pyrrolidine-2-carboxamide?
The InChIKey is UDHPZJBKBYGGEJ-VWNXMTODSA-N. The full InChI is InChI=1S/C30H31ClF3N3O5S/c31-23-15-21(42-19-30(32,33)34)9-10-25(23)43(40,41)22-16-24(26(38)36-28(18-35)13-14-28)37(17-22)27(39)29(11-5-2-6-12-29)20-7-3-1-4-8-20/h1,3-4,7-10,15,22,24H,2,5-6,11-14,16-17,19H2,(H,36,38)/t22-,24+/m1/s1.
What are the key properties of (2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(1-phenylcyclohexanecarbonyl)pyrrolidine-2-carboxamide?
(2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(1-phenylcyclohexanecarbonyl)pyrrolidine-2-carboxamide has a molecular weight of 638.11 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(1-phenylcyclohexanecarbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 66770858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).