1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(4-fluorophenyl)methyl]-4-(methylamino)-5-(4-phenylmethoxyphenyl)pentan-1-one

C40H50FN5O2 — CID 142826355

About 1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(4-fluorophenyl)methyl]-4-(methylamino)-5-(4-phenylmethoxyphenyl)pentan-1-one

1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(4-fluorophenyl)methyl]-4-(methylamino)-5-(4-phenylmethoxyphenyl)pentan-1-one (PubChem CID 142826355) has the molecular formula C40H50FN5O2 and a molecular weight of 651.87 g/mol. Its IUPAC name is 1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(4-fluorophenyl)methyl]-4-(methylamino)-5-(4-phenylmethoxyphenyl)pentan-1-one.

Molecular Properties

• Compound Name: 1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(4-fluorophenyl)methyl]-4-(methylamino)-5-(4-phenylmethoxyphenyl)pentan-1-one
• PubChem CID: 142826355
• Molecular Formula: C40H50FN5O2
• Molecular Weight: 651.87 g/mol
• Exact Mass: 651.39
• IUPAC Name: 1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(4-fluorophenyl)methyl]-4-(methylamino)-5-(4-phenylmethoxyphenyl)pentan-1-one
• SMILES: CNC(Cc1ccc(OCc2ccccc2)cc1)CC(Cc1ccc(F)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1
• InChI: InChI=1S/C40H50FN5O2/c1-42-37(25-32-14-18-38(19-15-32)48-27-33-8-4-2-5-9-33)26-34(24-31-12-16-36(41)17-13-31)39(47)45-22-20-40(21-23-45,28-46-30-43-29-44-46)35-10-6-3-7-11-35/h2,4-5,8-9,12-19,29-30,34-35,37,42H,3,6-7,10-11,20-28H2,1H3
• InChIKey: ZISRJHKHUMARSS-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.87
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(4-fluorophenyl)methyl]-4-(methylamino)-5-(4-phenylmethoxyphenyl)pentan-1-one?

The IUPAC name of 1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(4-fluorophenyl)methyl]-4-(methylamino)-5-(4-phenylmethoxyphenyl)pentan-1-one (CID 142826355) is 1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(4-fluorophenyl)methyl]-4-(methylamino)-5-(4-phenylmethoxyphenyl)pentan-1-one.

What is the SMILES notation for 1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(4-fluorophenyl)methyl]-4-(methylamino)-5-(4-phenylmethoxyphenyl)pentan-1-one?

The canonical SMILES for 1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(4-fluorophenyl)methyl]-4-(methylamino)-5-(4-phenylmethoxyphenyl)pentan-1-one is CNC(Cc1ccc(OCc2ccccc2)cc1)CC(Cc1ccc(F)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1.

What is the InChIKey of 1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(4-fluorophenyl)methyl]-4-(methylamino)-5-(4-phenylmethoxyphenyl)pentan-1-one?

The InChIKey is ZISRJHKHUMARSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50FN5O2/c1-42-37(25-32-14-18-38(19-15-32)48-27-33-8-4-2-5-9-33)26-34(24-31-12-16-36(41)17-13-31)39(47)45-22-20-40(21-23-45,28-46-30-43-29-44-46)35-10-6-3-7-11-35/h2,4-5,8-9,12-19,29-30,34-35,37,42H,3,6-7,10-11,20-28H2,1H3.

What are the key properties of 1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(4-fluorophenyl)methyl]-4-(methylamino)-5-(4-phenylmethoxyphenyl)pentan-1-one?

1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(4-fluorophenyl)methyl]-4-(methylamino)-5-(4-phenylmethoxyphenyl)pentan-1-one has a molecular weight of 651.87 g/mol, XLogP of 7.26, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(4-fluorophenyl)methyl]-4-(methylamino)-5-(4-phenylmethoxyphenyl)pentan-1-one is sourced from PubChem (CID 142826355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).