(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(1-phenylpiperidin-4-yl)amino]propan-1-one

C34H45ClN6O — CID 68529134

About (2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(1-phenylpiperidin-4-yl)amino]propan-1-one

(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(1-phenylpiperidin-4-yl)amino]propan-1-one (PubChem CID 68529134) has the molecular formula C34H45ClN6O and a molecular weight of 589.23 g/mol. Its IUPAC name is (2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(1-phenylpiperidin-4-yl)amino]propan-1-one.

Molecular Properties

• Compound Name: (2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(1-phenylpiperidin-4-yl)amino]propan-1-one
• PubChem CID: 68529134
• Molecular Formula: C34H45ClN6O
• Molecular Weight: 589.23 g/mol
• Exact Mass: 588.33
• IUPAC Name: (2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(1-phenylpiperidin-4-yl)amino]propan-1-one
• SMILES: O=C([C@@H](Cc1ccc(Cl)cc1)NC1CCN(c2ccccc2)CC1)N1CCC(Cn2cncn2)(C2CCCCC2)CC1
• InChI: InChI=1S/C34H45ClN6O/c35-29-13-11-27(12-14-29)23-32(38-30-15-19-39(20-16-30)31-9-5-2-6-10-31)33(42)40-21-17-34(18-22-40,24-41-26-36-25-37-41)28-7-3-1-4-8-28/h2,5-6,9-14,25-26,28,30,32,38H,1,3-4,7-8,15-24H2/t32-/m1/s1
• InChIKey: GAWUAQCIEGYPPQ-JGCGQSQUSA-N
• XLogP: 5.99
• TPSA: 66.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.23
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(1-phenylpiperidin-4-yl)amino]propan-1-one?

The IUPAC name of (2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(1-phenylpiperidin-4-yl)amino]propan-1-one (CID 68529134) is (2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(1-phenylpiperidin-4-yl)amino]propan-1-one.

What is the SMILES notation for (2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(1-phenylpiperidin-4-yl)amino]propan-1-one?

The canonical SMILES for (2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(1-phenylpiperidin-4-yl)amino]propan-1-one is O=C([C@@H](Cc1ccc(Cl)cc1)NC1CCN(c2ccccc2)CC1)N1CCC(Cn2cncn2)(C2CCCCC2)CC1.

What is the InChIKey of (2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(1-phenylpiperidin-4-yl)amino]propan-1-one?

The InChIKey is GAWUAQCIEGYPPQ-JGCGQSQUSA-N. The full InChI is InChI=1S/C34H45ClN6O/c35-29-13-11-27(12-14-29)23-32(38-30-15-19-39(20-16-30)31-9-5-2-6-10-31)33(42)40-21-17-34(18-22-40,24-41-26-36-25-37-41)28-7-3-1-4-8-28/h2,5-6,9-14,25-26,28,30,32,38H,1,3-4,7-8,15-24H2/t32-/m1/s1.

What are the key properties of (2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(1-phenylpiperidin-4-yl)amino]propan-1-one?

(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(1-phenylpiperidin-4-yl)amino]propan-1-one has a molecular weight of 589.23 g/mol, XLogP of 5.99, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(1-phenylpiperidin-4-yl)amino]propan-1-one is sourced from PubChem (CID 68529134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).