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

C28H28F7N5O — CID 10460916

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

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-(1H-1,2,4-triazol-5-yl)cyclopentane-1-carboxamide (PubChem CID 10460916) has the molecular formula C28H28F7N5O and a molecular weight of 583.55 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-(1H-1,2,4-triazol-5-yl)cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-(1H-1,2,4-triazol-5-yl)cyclopentane-1-carboxamide
• PubChem CID: 10460916
• Molecular Formula: C28H28F7N5O
• Molecular Weight: 583.55 g/mol
• Exact Mass: 583.22
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-(1H-1,2,4-triazol-5-yl)cyclopentane-1-carboxamide
• SMILES: O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1(c2ncn[nH]2)CCC(N2CCC(c3ccc(F)cc3)CC2)C1
• InChI: InChI=1S/C28H28F7N5O/c29-22-3-1-18(2-4-22)19-6-9-40(10-7-19)23-5-8-26(14-23,24-37-16-38-39-24)25(41)36-15-17-11-20(27(30,31)32)13-21(12-17)28(33,34)35/h1-4,11-13,16,19,23H,5-10,14-15H2,(H,36,41)(H,37,38,39)
• InChIKey: YSQIQACCJVQCNX-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.55
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-(1H-1,2,4-triazol-5-yl)cyclopentane-1-carboxamide (CID 10460916) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-(1H-1,2,4-triazol-5-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-(1H-1,2,4-triazol-5-yl)cyclopentane-1-carboxamide?

The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-(1H-1,2,4-triazol-5-yl)cyclopentane-1-carboxamide is O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1(c2ncn[nH]2)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-(1H-1,2,4-triazol-5-yl)cyclopentane-1-carboxamide?

The InChIKey is YSQIQACCJVQCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F7N5O/c29-22-3-1-18(2-4-22)19-6-9-40(10-7-19)23-5-8-26(14-23,24-37-16-38-39-24)25(41)36-15-17-11-20(27(30,31)32)13-21(12-17)28(33,34)35/h1-4,11-13,16,19,23H,5-10,14-15H2,(H,36,41)(H,37,38,39).

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

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-(1H-1,2,4-triazol-5-yl)cyclopentane-1-carboxamide has a molecular weight of 583.55 g/mol, XLogP of 5.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 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-(1H-1,2,4-triazol-5-yl)cyclopentane-1-carboxamide is sourced from PubChem (CID 10460916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).