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

C29H30F7N5O — CID 59049911

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

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-(1,2,4-triazol-4-ylmethyl)cyclopentane-1-carboxamide (PubChem CID 59049911) 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-(1,2,4-triazol-4-ylmethyl)cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-(1,2,4-triazol-4-ylmethyl)cyclopentane-1-carboxamide
• PubChem CID: 59049911
• 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-(1,2,4-triazol-4-ylmethyl)cyclopentane-1-carboxamide
• SMILES: O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1(Cn2cnnc2)CCC(N2CCC(c3ccc(F)cc3)CC2)C1
• InChI: InChI=1S/C29H30F7N5O/c30-24-3-1-20(2-4-24)21-6-9-41(10-7-21)25-5-8-27(14-25,16-40-17-38-39-18-40)26(42)37-15-19-11-22(28(31,32)33)13-23(12-19)29(34,35)36/h1-4,11-13,17-18,21,25H,5-10,14-16H2,(H,37,42)
• InChIKey: IMWUUAHSGNCLEL-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.58
LogP ≤ 5	6.19
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-(1,2,4-triazol-4-ylmethyl)cyclopentane-1-carboxamide?

The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-(1,2,4-triazol-4-ylmethyl)cyclopentane-1-carboxamide (CID 59049911) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-(1,2,4-triazol-4-ylmethyl)cyclopentane-1-carboxamide.

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

The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-(1,2,4-triazol-4-ylmethyl)cyclopentane-1-carboxamide is O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1(Cn2cnnc2)CCC(N2CCC(c3ccc(F)cc3)CC2)C1.

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

The InChIKey is IMWUUAHSGNCLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F7N5O/c30-24-3-1-20(2-4-24)21-6-9-41(10-7-21)25-5-8-27(14-25,16-40-17-38-39-18-40)26(42)37-15-19-11-22(28(31,32)33)13-23(12-19)29(34,35)36/h1-4,11-13,17-18,21,25H,5-10,14-16H2,(H,37,42).

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

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-(1,2,4-triazol-4-ylmethyl)cyclopentane-1-carboxamide has a molecular weight of 597.58 g/mol, XLogP of 6.19, 7 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-(1,2,4-triazol-4-ylmethyl)cyclopentane-1-carboxamide is sourced from PubChem (CID 59049911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).