N-[(R)-cyclopropyl-[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-1-(5-methylsulfonylpyridine-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-2-carboxamide

C24H21F8N3O4S — CID 138466380

IUPACN-[(R)-cyclopropyl-[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-1-(5-methylsulfonylpyridine-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-2-carboxamide
SMILESCS(=O)(=O)c1cncc(C(=O)N2CCC(C(F)(F)F)C2C(=O)N[C@@H](c2cc(F)c(C(F)(F)F)cc2F)C2CC2)c1
InChIInChI=1S/C24H21F8N3O4S/c1-40(38,39)13-6-12(9-33-10-13)22(37)35-5-4-15(23(27,28)29)20(35)21(36)34-19(11-2-3-11)14-7-18(26)16(8-17(14)25)24(30,31)32/h6-11,15,19-20H,2-5H2,1H3,(H,34,36)/t15?,19-,20?/m1/s1
InChIKeyCGIHSGNWVGLPMA-KHPNHKCMSA-N
MW599.50 g/mol
LogP4.44
Rot. Bonds6

About N-[(R)-cyclopropyl-[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-1-(5-methylsulfonylpyridine-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-2-carboxamide

N-[(R)-cyclopropyl-[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-1-(5-methylsulfonylpyridine-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-2-carboxamide (PubChem CID 138466380) has the molecular formula C24H21F8N3O4S and a molecular weight of 599.50 g/mol. Its IUPAC name is N-[(R)-cyclopropyl-[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-1-(5-methylsulfonylpyridine-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[(R)-cyclopropyl-[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-1-(5-methylsulfonylpyridine-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-2-carboxamide
PubChem CID138466380
Molecular FormulaC24H21F8N3O4S
Molecular Weight599.50 g/mol
Exact Mass599.11
IUPAC NameN-[(R)-cyclopropyl-[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-1-(5-methylsulfonylpyridine-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-2-carboxamide
SMILESCS(=O)(=O)c1cncc(C(=O)N2CCC(C(F)(F)F)C2C(=O)N[C@@H](c2cc(F)c(C(F)(F)F)cc2F)C2CC2)c1
InChIInChI=1S/C24H21F8N3O4S/c1-40(38,39)13-6-12(9-33-10-13)22(37)35-5-4-15(23(27,28)29)20(35)21(36)34-19(11-2-3-11)14-7-18(26)16(8-17(14)25)24(30,31)32/h6-11,15,19-20H,2-5H2,1H3,(H,34,36)/t15?,19-,20?/m1/s1
InChIKeyCGIHSGNWVGLPMA-KHPNHKCMSA-N
XLogP4.44
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.50
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(R)-cyclopropyl-[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-1-(5-methylsulfonylpyridine-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-[(R)-cyclopropyl-[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-1-(5-methylsulfonylpyridine-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-2-carboxamide (CID 138466380) is N-[(R)-cyclopropyl-[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-1-(5-methylsulfonylpyridine-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[(R)-cyclopropyl-[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-1-(5-methylsulfonylpyridine-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-[(R)-cyclopropyl-[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-1-(5-methylsulfonylpyridine-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-2-carboxamide is CS(=O)(=O)c1cncc(C(=O)N2CCC(C(F)(F)F)C2C(=O)N[C@@H](c2cc(F)c(C(F)(F)F)cc2F)C2CC2)c1.
What is the InChIKey of N-[(R)-cyclopropyl-[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-1-(5-methylsulfonylpyridine-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-2-carboxamide?
The InChIKey is CGIHSGNWVGLPMA-KHPNHKCMSA-N. The full InChI is InChI=1S/C24H21F8N3O4S/c1-40(38,39)13-6-12(9-33-10-13)22(37)35-5-4-15(23(27,28)29)20(35)21(36)34-19(11-2-3-11)14-7-18(26)16(8-17(14)25)24(30,31)32/h6-11,15,19-20H,2-5H2,1H3,(H,34,36)/t15?,19-,20?/m1/s1.
What are the key properties of N-[(R)-cyclopropyl-[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-1-(5-methylsulfonylpyridine-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-2-carboxamide?
N-[(R)-cyclopropyl-[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-1-(5-methylsulfonylpyridine-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-2-carboxamide has a molecular weight of 599.50 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-cyclopropyl-[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-1-(5-methylsulfonylpyridine-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 138466380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).