(2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(3,4-dichlorophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide

C27H23Cl3F3N3O5S — CID 59543530

IUPAC(2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(3,4-dichlorophenyl)cyclopropanecarbonyl]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)c(Cl)c3)CC2)CC1
InChIInChI=1S/C27H23Cl3F3N3O5S/c28-18-3-1-15(9-19(18)29)26(7-8-26)24(38)36-12-17(11-21(36)23(37)35-25(13-34)5-6-25)42(39,40)22-4-2-16(10-20(22)30)41-14-27(31,32)33/h1-4,9-10,17,21H,5-8,11-12,14H2,(H,35,37)/t17-,21+/m1/s1
InChIKeyNHDUUHBICRMNAZ-UTKZUKDTSA-N
MW664.92 g/mol
LogP5.24
Rot. Bonds8

About (2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(3,4-dichlorophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide

(2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(3,4-dichlorophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide (PubChem CID 59543530) has the molecular formula C27H23Cl3F3N3O5S and a molecular weight of 664.92 g/mol. Its IUPAC name is (2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(3,4-dichlorophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(3,4-dichlorophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
PubChem CID59543530
Molecular FormulaC27H23Cl3F3N3O5S
Molecular Weight664.92 g/mol
Exact Mass663.04
IUPAC Name(2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(3,4-dichlorophenyl)cyclopropanecarbonyl]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)c(Cl)c3)CC2)CC1
InChIInChI=1S/C27H23Cl3F3N3O5S/c28-18-3-1-15(9-19(18)29)26(7-8-26)24(38)36-12-17(11-21(36)23(37)35-25(13-34)5-6-25)42(39,40)22-4-2-16(10-20(22)30)41-14-27(31,32)33/h1-4,9-10,17,21H,5-8,11-12,14H2,(H,35,37)/t17-,21+/m1/s1
InChIKeyNHDUUHBICRMNAZ-UTKZUKDTSA-N
XLogP5.24
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.92
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(3,4-dichlorophenyl)cyclopropanecarbonyl]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)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(3,4-dichlorophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(3,4-dichlorophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide (CID 59543530) is (2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(3,4-dichlorophenyl)cyclopropanecarbonyl]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-(3,4-dichlorophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(3,4-dichlorophenyl)cyclopropanecarbonyl]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)c(Cl)c3)CC2)CC1.
What is the InChIKey of (2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(3,4-dichlorophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The InChIKey is NHDUUHBICRMNAZ-UTKZUKDTSA-N. The full InChI is InChI=1S/C27H23Cl3F3N3O5S/c28-18-3-1-15(9-19(18)29)26(7-8-26)24(38)36-12-17(11-21(36)23(37)35-25(13-34)5-6-25)42(39,40)22-4-2-16(10-20(22)30)41-14-27(31,32)33/h1-4,9-10,17,21H,5-8,11-12,14H2,(H,35,37)/t17-,21+/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-(3,4-dichlorophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(3,4-dichlorophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide has a molecular weight of 664.92 g/mol, XLogP of 5.24, 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-(3,4-dichlorophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59543530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).