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

C30H33F6N5O — CID 142115871

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

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-methylphenyl)piperidin-1-yl]-1-(1,2,4-triazol-4-ylmethyl)cyclopentane-1-carboxamide (PubChem CID 142115871) has the molecular formula C30H33F6N5O and a molecular weight of 593.62 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-methylphenyl)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-methylphenyl)piperidin-1-yl]-1-(1,2,4-triazol-4-ylmethyl)cyclopentane-1-carboxamide
• PubChem CID: 142115871
• Molecular Formula: C30H33F6N5O
• Molecular Weight: 593.62 g/mol
• Exact Mass: 593.26
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-methylphenyl)piperidin-1-yl]-1-(1,2,4-triazol-4-ylmethyl)cyclopentane-1-carboxamide
• SMILES: Cc1ccc(C2CCN(C3CCC(Cn4cnnc4)(C(=O)NCc4cc(C(F)(F)F)cc(C(F)(F)F)c4)C3)CC2)cc1
• InChI: InChI=1S/C30H33F6N5O/c1-20-2-4-22(5-3-20)23-7-10-41(11-8-23)26-6-9-28(15-26,17-40-18-38-39-19-40)27(42)37-16-21-12-24(29(31,32)33)14-25(13-21)30(34,35)36/h2-5,12-14,18-19,23,26H,6-11,15-17H2,1H3,(H,37,42)
• InChIKey: VPSVSBILYSTJBN-UHFFFAOYSA-N
• XLogP: 6.36
• 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	593.62
LogP ≤ 5	6.36
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-methylphenyl)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-methylphenyl)piperidin-1-yl]-1-(1,2,4-triazol-4-ylmethyl)cyclopentane-1-carboxamide (CID 142115871) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-methylphenyl)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-methylphenyl)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-methylphenyl)piperidin-1-yl]-1-(1,2,4-triazol-4-ylmethyl)cyclopentane-1-carboxamide is Cc1ccc(C2CCN(C3CCC(Cn4cnnc4)(C(=O)NCc4cc(C(F)(F)F)cc(C(F)(F)F)c4)C3)CC2)cc1.

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

The InChIKey is VPSVSBILYSTJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F6N5O/c1-20-2-4-22(5-3-20)23-7-10-41(11-8-23)26-6-9-28(15-26,17-40-18-38-39-19-40)27(42)37-16-21-12-24(29(31,32)33)14-25(13-21)30(34,35)36/h2-5,12-14,18-19,23,26H,6-11,15-17H2,1H3,(H,37,42).

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

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-methylphenyl)piperidin-1-yl]-1-(1,2,4-triazol-4-ylmethyl)cyclopentane-1-carboxamide has a molecular weight of 593.62 g/mol, XLogP of 6.36, 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-methylphenyl)piperidin-1-yl]-1-(1,2,4-triazol-4-ylmethyl)cyclopentane-1-carboxamide is sourced from PubChem (CID 142115871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).