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

C36H49ClN6O — CID 91455251

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

(2R)-2-[4-amino-1-(2-phenylethyl)piperidin-2-yl]-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one (PubChem CID 91455251) has the molecular formula C36H49ClN6O and a molecular weight of 617.28 g/mol. Its IUPAC name is (2R)-2-[4-amino-1-(2-phenylethyl)piperidin-2-yl]-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: (2R)-2-[4-amino-1-(2-phenylethyl)piperidin-2-yl]-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one
• PubChem CID: 91455251
• Molecular Formula: C36H49ClN6O
• Molecular Weight: 617.28 g/mol
• Exact Mass: 616.37
• IUPAC Name: (2R)-2-[4-amino-1-(2-phenylethyl)piperidin-2-yl]-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one
• SMILES: NC1CCN(CCc2ccccc2)C([C@@H](Cc2ccc(Cl)cc2)C(=O)N2CCC(Cn3cncn3)(C3CCCCC3)CC2)C1
• InChI: InChI=1S/C36H49ClN6O/c37-31-13-11-29(12-14-31)23-33(34-24-32(38)16-20-41(34)19-15-28-7-3-1-4-8-28)35(44)42-21-17-36(18-22-42,25-43-27-39-26-40-43)30-9-5-2-6-10-30/h1,3-4,7-8,11-14,26-27,30,32-34H,2,5-6,9-10,15-25,38H2/t32?,33-,34?/m1/s1
• InChIKey: BJQLSHCADOSSMX-QVGGVDQBSA-N
• XLogP: 6.01
• TPSA: 80.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.28
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[4-amino-1-(2-phenylethyl)piperidin-2-yl]-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one (CID 91455251) is (2R)-2-[4-amino-1-(2-phenylethyl)piperidin-2-yl]-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one.

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

The canonical SMILES for (2R)-2-[4-amino-1-(2-phenylethyl)piperidin-2-yl]-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one is NC1CCN(CCc2ccccc2)C([C@@H](Cc2ccc(Cl)cc2)C(=O)N2CCC(Cn3cncn3)(C3CCCCC3)CC2)C1.

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

The InChIKey is BJQLSHCADOSSMX-QVGGVDQBSA-N. The full InChI is InChI=1S/C36H49ClN6O/c37-31-13-11-29(12-14-31)23-33(34-24-32(38)16-20-41(34)19-15-28-7-3-1-4-8-28)35(44)42-21-17-36(18-22-42,25-43-27-39-26-40-43)30-9-5-2-6-10-30/h1,3-4,7-8,11-14,26-27,30,32-34H,2,5-6,9-10,15-25,38H2/t32?,33-,34?/m1/s1.

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

(2R)-2-[4-amino-1-(2-phenylethyl)piperidin-2-yl]-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one has a molecular weight of 617.28 g/mol, XLogP of 6.01, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[4-amino-1-(2-phenylethyl)piperidin-2-yl]-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 91455251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).