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

C25H22Cl2F3N3O5S — CID 59543535

IUPAC(2S,4R)-1-[2-(4-chlorophenyl)acetyl]-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)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H22Cl2F3N3O5S/c26-16-3-1-15(2-4-16)9-22(34)33-12-18(11-20(33)23(35)32-24(13-31)7-8-24)39(36,37)21-6-5-17(10-19(21)27)38-14-25(28,29)30/h1-6,10,18,20H,7-9,11-12,14H2,(H,32,35)/t18-,20+/m1/s1
InChIKeyZXBVNQQQGZAZMD-QUCCMNQESA-N
MW604.43 g/mol
LogP4.09
Rot. Bonds8

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

(2S,4R)-1-[2-(4-chlorophenyl)acetyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide (PubChem CID 59543535) has the molecular formula C25H22Cl2F3N3O5S and a molecular weight of 604.43 g/mol. Its IUPAC name is (2S,4R)-1-[2-(4-chlorophenyl)acetyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-(4-chlorophenyl)acetyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
PubChem CID59543535
Molecular FormulaC25H22Cl2F3N3O5S
Molecular Weight604.43 g/mol
Exact Mass603.06
IUPAC Name(2S,4R)-1-[2-(4-chlorophenyl)acetyl]-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)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H22Cl2F3N3O5S/c26-16-3-1-15(2-4-16)9-22(34)33-12-18(11-20(33)23(35)32-24(13-31)7-8-24)39(36,37)21-6-5-17(10-19(21)27)38-14-25(28,29)30/h1-6,10,18,20H,7-9,11-12,14H2,(H,32,35)/t18-,20+/m1/s1
InChIKeyZXBVNQQQGZAZMD-QUCCMNQESA-N
XLogP4.09
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.43
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,4R)-1-[2-(4-chlorophenyl)acetyl]-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-[2-(4-chlorophenyl)acetyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-(4-chlorophenyl)acetyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide (CID 59543535) is (2S,4R)-1-[2-(4-chlorophenyl)acetyl]-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-[2-(4-chlorophenyl)acetyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-(4-chlorophenyl)acetyl]-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)Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of (2S,4R)-1-[2-(4-chlorophenyl)acetyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The InChIKey is ZXBVNQQQGZAZMD-QUCCMNQESA-N. The full InChI is InChI=1S/C25H22Cl2F3N3O5S/c26-16-3-1-15(2-4-16)9-22(34)33-12-18(11-20(33)23(35)32-24(13-31)7-8-24)39(36,37)21-6-5-17(10-19(21)27)38-14-25(28,29)30/h1-6,10,18,20H,7-9,11-12,14H2,(H,32,35)/t18-,20+/m1/s1.
What are the key properties of (2S,4R)-1-[2-(4-chlorophenyl)acetyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-(4-chlorophenyl)acetyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide has a molecular weight of 604.43 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-(4-chlorophenyl)acetyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 59543535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).