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

C27H24Cl2F3N3O5S — CID 59543468

IUPAC(2S,4R)-1-[1-(3-chlorophenyl)cyclopropanecarbonyl]-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(c3cccc(Cl)c3)CC2)CC1
InChIInChI=1S/C27H24Cl2F3N3O5S/c28-17-3-1-2-16(10-17)26(8-9-26)24(37)35-13-19(12-21(35)23(36)34-25(14-33)6-7-25)41(38,39)22-5-4-18(11-20(22)29)40-15-27(30,31)32/h1-5,10-11,19,21H,6-9,12-13,15H2,(H,34,36)/t19-,21+/m1/s1
InChIKeyFFCUPZOPMAYQFV-CTNGQTDRSA-N
MW630.47 g/mol
LogP4.58
Rot. Bonds8

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

(2S,4R)-1-[1-(3-chlorophenyl)cyclopropanecarbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide (PubChem CID 59543468) has the molecular formula C27H24Cl2F3N3O5S and a molecular weight of 630.47 g/mol. Its IUPAC name is (2S,4R)-1-[1-(3-chlorophenyl)cyclopropanecarbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[1-(3-chlorophenyl)cyclopropanecarbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
PubChem CID59543468
Molecular FormulaC27H24Cl2F3N3O5S
Molecular Weight630.47 g/mol
Exact Mass629.08
IUPAC Name(2S,4R)-1-[1-(3-chlorophenyl)cyclopropanecarbonyl]-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(c3cccc(Cl)c3)CC2)CC1
InChIInChI=1S/C27H24Cl2F3N3O5S/c28-17-3-1-2-16(10-17)26(8-9-26)24(37)35-13-19(12-21(35)23(36)34-25(14-33)6-7-25)41(38,39)22-5-4-18(11-20(22)29)40-15-27(30,31)32/h1-5,10-11,19,21H,6-9,12-13,15H2,(H,34,36)/t19-,21+/m1/s1
InChIKeyFFCUPZOPMAYQFV-CTNGQTDRSA-N
XLogP4.58
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.47
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[1-(3-chlorophenyl)cyclopropanecarbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[1-(3-chlorophenyl)cyclopropanecarbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide (CID 59543468) is (2S,4R)-1-[1-(3-chlorophenyl)cyclopropanecarbonyl]-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-(3-chlorophenyl)cyclopropanecarbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[1-(3-chlorophenyl)cyclopropanecarbonyl]-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(c3cccc(Cl)c3)CC2)CC1.
What is the InChIKey of (2S,4R)-1-[1-(3-chlorophenyl)cyclopropanecarbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The InChIKey is FFCUPZOPMAYQFV-CTNGQTDRSA-N. The full InChI is InChI=1S/C27H24Cl2F3N3O5S/c28-17-3-1-2-16(10-17)26(8-9-26)24(37)35-13-19(12-21(35)23(36)34-25(14-33)6-7-25)41(38,39)22-5-4-18(11-20(22)29)40-15-27(30,31)32/h1-5,10-11,19,21H,6-9,12-13,15H2,(H,34,36)/t19-,21+/m1/s1.
What are the key properties of (2S,4R)-1-[1-(3-chlorophenyl)cyclopropanecarbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
(2S,4R)-1-[1-(3-chlorophenyl)cyclopropanecarbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide has a molecular weight of 630.47 g/mol, XLogP of 4.58, 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-(3-chlorophenyl)cyclopropanecarbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 59543468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).