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

C35H47ClN6O — CID 69454540

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

(2R)-2-(1-amino-4-anilinocyclohexyl)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one (PubChem CID 69454540) has the molecular formula C35H47ClN6O and a molecular weight of 603.26 g/mol. Its IUPAC name is (2R)-2-(1-amino-4-anilinocyclohexyl)-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-(1-amino-4-anilinocyclohexyl)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one
• PubChem CID: 69454540
• Molecular Formula: C35H47ClN6O
• Molecular Weight: 603.26 g/mol
• Exact Mass: 602.35
• IUPAC Name: (2R)-2-(1-amino-4-anilinocyclohexyl)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one
• SMILES: NC1([C@@H](Cc2ccc(Cl)cc2)C(=O)N2CCC(Cn3cncn3)(C3CCCCC3)CC2)CCC(Nc2ccccc2)CC1
• InChI: InChI=1S/C35H47ClN6O/c36-29-13-11-27(12-14-29)23-32(35(37)17-15-31(16-18-35)40-30-9-5-2-6-10-30)33(43)41-21-19-34(20-22-41,24-42-26-38-25-39-42)28-7-3-1-4-8-28/h2,5-6,9-14,25-26,28,31-32,40H,1,3-4,7-8,15-24,37H2/t31?,32-,35?/m0/s1
• InChIKey: AKSGXMISCBGRQN-AGZWOZCOSA-N
• XLogP: 6.73
• TPSA: 89.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.26
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1-amino-4-anilinocyclohexyl)-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-(1-amino-4-anilinocyclohexyl)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one (CID 69454540) is (2R)-2-(1-amino-4-anilinocyclohexyl)-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-(1-amino-4-anilinocyclohexyl)-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-(1-amino-4-anilinocyclohexyl)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one is NC1([C@@H](Cc2ccc(Cl)cc2)C(=O)N2CCC(Cn3cncn3)(C3CCCCC3)CC2)CCC(Nc2ccccc2)CC1.

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

The InChIKey is AKSGXMISCBGRQN-AGZWOZCOSA-N. The full InChI is InChI=1S/C35H47ClN6O/c36-29-13-11-27(12-14-29)23-32(35(37)17-15-31(16-18-35)40-30-9-5-2-6-10-30)33(43)41-21-19-34(20-22-41,24-42-26-38-25-39-42)28-7-3-1-4-8-28/h2,5-6,9-14,25-26,28,31-32,40H,1,3-4,7-8,15-24,37H2/t31?,32-,35?/m0/s1.

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

(2R)-2-(1-amino-4-anilinocyclohexyl)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one has a molecular weight of 603.26 g/mol, XLogP of 6.73, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(1-amino-4-anilinocyclohexyl)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 69454540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).