N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-(1-methyl-1,2,4-triazol-3-yl)cyclopentane-1-carboxamide

C29H30F7N5O — CID 10461160

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-(1-methyl-1,2,4-triazol-3-yl)cyclopentane-1-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-(1-methyl-1,2,4-triazol-3-yl)cyclopentane-1-carboxamide (PubChem CID 10461160) has the molecular formula C29H30F7N5O and a molecular weight of 597.58 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-(1-methyl-1,2,4-triazol-3-yl)cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-(1-methyl-1,2,4-triazol-3-yl)cyclopentane-1-carboxamide
• PubChem CID: 10461160
• Molecular Formula: C29H30F7N5O
• Molecular Weight: 597.58 g/mol
• Exact Mass: 597.23
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-(1-methyl-1,2,4-triazol-3-yl)cyclopentane-1-carboxamide
• SMILES: Cn1cnc(C2(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCC(N3CCC(c4ccc(F)cc4)CC3)C2)n1
• InChI: InChI=1S/C29H30F7N5O/c1-40-17-38-25(39-40)27(26(42)37-16-18-12-21(28(31,32)33)14-22(13-18)29(34,35)36)9-6-24(15-27)41-10-7-20(8-11-41)19-2-4-23(30)5-3-19/h2-5,12-14,17,20,24H,6-11,15-16H2,1H3,(H,37,42)
• InChIKey: JGCHFCKUVBLXCK-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.58
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-(1-methyl-1,2,4-triazol-3-yl)cyclopentane-1-carboxamide?

The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-(1-methyl-1,2,4-triazol-3-yl)cyclopentane-1-carboxamide (CID 10461160) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-(1-methyl-1,2,4-triazol-3-yl)cyclopentane-1-carboxamide.

What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-(1-methyl-1,2,4-triazol-3-yl)cyclopentane-1-carboxamide?

The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-(1-methyl-1,2,4-triazol-3-yl)cyclopentane-1-carboxamide is Cn1cnc(C2(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCC(N3CCC(c4ccc(F)cc4)CC3)C2)n1.

What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-(1-methyl-1,2,4-triazol-3-yl)cyclopentane-1-carboxamide?

The InChIKey is JGCHFCKUVBLXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F7N5O/c1-40-17-38-25(39-40)27(26(42)37-16-18-12-21(28(31,32)33)14-22(13-18)29(34,35)36)9-6-24(15-27)41-10-7-20(8-11-41)19-2-4-23(30)5-3-19/h2-5,12-14,17,20,24H,6-11,15-16H2,1H3,(H,37,42).

What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-(1-methyl-1,2,4-triazol-3-yl)cyclopentane-1-carboxamide?

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-(1-methyl-1,2,4-triazol-3-yl)cyclopentane-1-carboxamide has a molecular weight of 597.58 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-(1-methyl-1,2,4-triazol-3-yl)cyclopentane-1-carboxamide is sourced from PubChem (CID 10461160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).