N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]cyclopropanecarboxamide

C24H20ClF9N2O2 — CID 87158575

About N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]cyclopropanecarboxamide

N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]cyclopropanecarboxamide (PubChem CID 87158575) has the molecular formula C24H20ClF9N2O2 and a molecular weight of 574.87 g/mol. Its IUPAC name is N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]cyclopropanecarboxamide
• PubChem CID: 87158575
• Molecular Formula: C24H20ClF9N2O2
• Molecular Weight: 574.87 g/mol
• Exact Mass: 574.11
• IUPAC Name: N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]cyclopropanecarboxamide
• SMILES: O=C(NCc1ccc(N2CCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2O)cc1Cl)C1CC1
• InChI: InChI=1S/C24H20ClF9N2O2/c25-18-10-17(4-3-13(18)11-35-19(37)12-1-2-12)36-6-5-21(20(36)38,24(32,33)34)14-7-15(22(26,27)28)9-16(8-14)23(29,30)31/h3-4,7-10,12,20,38H,1-2,5-6,11H2,(H,35,37)
• InChIKey: KUMVAMIRHLDTPB-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 52.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.87
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]cyclopropanecarboxamide?

The IUPAC name of N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]cyclopropanecarboxamide (CID 87158575) is N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]cyclopropanecarboxamide.

What is the SMILES notation for N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]cyclopropanecarboxamide?

The canonical SMILES for N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]cyclopropanecarboxamide is O=C(NCc1ccc(N2CCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2O)cc1Cl)C1CC1.

What is the InChIKey of N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]cyclopropanecarboxamide?

The InChIKey is KUMVAMIRHLDTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF9N2O2/c25-18-10-17(4-3-13(18)11-35-19(37)12-1-2-12)36-6-5-21(20(36)38,24(32,33)34)14-7-15(22(26,27)28)9-16(8-14)23(29,30)31/h3-4,7-10,12,20,38H,1-2,5-6,11H2,(H,35,37).

What are the key properties of N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]cyclopropanecarboxamide?

N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]cyclopropanecarboxamide has a molecular weight of 574.87 g/mol, XLogP of 6.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]cyclopropanecarboxamide is sourced from PubChem (CID 87158575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).