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

C29H42ClN5O — CID 154484475

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

(2R)-2-(1-aminocyclohexyl)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one (PubChem CID 154484475) has the molecular formula C29H42ClN5O and a molecular weight of 512.14 g/mol. Its IUPAC name is (2R)-2-(1-aminocyclohexyl)-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-aminocyclohexyl)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one
• PubChem CID: 154484475
• Molecular Formula: C29H42ClN5O
• Molecular Weight: 512.14 g/mol
• Exact Mass: 511.31
• IUPAC Name: (2R)-2-(1-aminocyclohexyl)-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)CCCCC1
• InChI: InChI=1S/C29H42ClN5O/c30-25-11-9-23(10-12-25)19-26(29(31)13-5-2-6-14-29)27(36)34-17-15-28(16-18-34,20-35-22-32-21-33-35)24-7-3-1-4-8-24/h9-12,21-22,24,26H,1-8,13-20,31H2/t26-/m0/s1
• InChIKey: OZNNJBLHQRHNPZ-SANMLTNESA-N
• XLogP: 5.64
• TPSA: 77.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.14
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1-aminocyclohexyl)-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-aminocyclohexyl)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one (CID 154484475) is (2R)-2-(1-aminocyclohexyl)-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-aminocyclohexyl)-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-aminocyclohexyl)-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)CCCCC1.

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

The InChIKey is OZNNJBLHQRHNPZ-SANMLTNESA-N. The full InChI is InChI=1S/C29H42ClN5O/c30-25-11-9-23(10-12-25)19-26(29(31)13-5-2-6-14-29)27(36)34-17-15-28(16-18-34,20-35-22-32-21-33-35)24-7-3-1-4-8-24/h9-12,21-22,24,26H,1-8,13-20,31H2/t26-/m0/s1.

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

(2R)-2-(1-aminocyclohexyl)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one has a molecular weight of 512.14 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(1-aminocyclohexyl)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 154484475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).