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

C17H17ClF3N3O4S — CID 66771156

IUPAC(4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)C2C[C@@H](S(=O)(=O)c3ccc(OCC(F)(F)F)cc3Cl)CN2)CC1
InChIInChI=1S/C17H17ClF3N3O4S/c18-12-5-10(28-9-17(19,20)21)1-2-14(12)29(26,27)11-6-13(23-7-11)15(25)24-16(8-22)3-4-16/h1-2,5,11,13,23H,3-4,6-7,9H2,(H,24,25)/t11-,13?/m1/s1
InChIKeyFLPSCHWUPGJNRH-JTDNENJMSA-N
MW451.85 g/mol
LogP1.96
Rot. Bonds6

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

(4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide (PubChem CID 66771156) has the molecular formula C17H17ClF3N3O4S and a molecular weight of 451.85 g/mol. Its IUPAC name is (4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
PubChem CID66771156
Molecular FormulaC17H17ClF3N3O4S
Molecular Weight451.85 g/mol
Exact Mass451.06
IUPAC Name(4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)C2C[C@@H](S(=O)(=O)c3ccc(OCC(F)(F)F)cc3Cl)CN2)CC1
InChIInChI=1S/C17H17ClF3N3O4S/c18-12-5-10(28-9-17(19,20)21)1-2-14(12)29(26,27)11-6-13(23-7-11)15(25)24-16(8-22)3-4-16/h1-2,5,11,13,23H,3-4,6-7,9H2,(H,24,25)/t11-,13?/m1/s1
InChIKeyFLPSCHWUPGJNRH-JTDNENJMSA-N
XLogP1.96
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.85
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The IUPAC name of (4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide (CID 66771156) is (4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide is N#CC1(NC(=O)C2C[C@@H](S(=O)(=O)c3ccc(OCC(F)(F)F)cc3Cl)CN2)CC1.
What is the InChIKey of (4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The InChIKey is FLPSCHWUPGJNRH-JTDNENJMSA-N. The full InChI is InChI=1S/C17H17ClF3N3O4S/c18-12-5-10(28-9-17(19,20)21)1-2-14(12)29(26,27)11-6-13(23-7-11)15(25)24-16(8-22)3-4-16/h1-2,5,11,13,23H,3-4,6-7,9H2,(H,24,25)/t11-,13?/m1/s1.
What are the key properties of (4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
(4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide has a molecular weight of 451.85 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 66771156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).