N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)acetamide

C26H37ClN6O2 — CID 10228827

About N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)acetamide

N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)acetamide (PubChem CID 10228827) has the molecular formula C26H37ClN6O2 and a molecular weight of 501.08 g/mol. Its IUPAC name is N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)acetamide.

Molecular Properties

• Compound Name: N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)acetamide
• PubChem CID: 10228827
• Molecular Formula: C26H37ClN6O2
• Molecular Weight: 501.08 g/mol
• Exact Mass: 500.27
• IUPAC Name: N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)acetamide
• SMILES: CNCC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1
• InChI: InChI=1S/C26H37ClN6O2/c1-28-16-24(34)31-23(15-20-7-9-22(27)10-8-20)25(35)32-13-11-26(12-14-32,17-33-19-29-18-30-33)21-5-3-2-4-6-21/h7-10,18-19,21,23,28H,2-6,11-17H2,1H3,(H,31,34)/t23-/m1/s1
• InChIKey: LHBUJGOROFNZEZ-HSZRJFAPSA-N
• XLogP: 3.07
• TPSA: 92.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.08
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)acetamide?

The IUPAC name of N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)acetamide (CID 10228827) is N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)acetamide.

What is the SMILES notation for N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)acetamide?

The canonical SMILES for N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)acetamide is CNCC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1.

What is the InChIKey of N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)acetamide?

The InChIKey is LHBUJGOROFNZEZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H37ClN6O2/c1-28-16-24(34)31-23(15-20-7-9-22(27)10-8-20)25(35)32-13-11-26(12-14-32,17-33-19-29-18-30-33)21-5-3-2-4-6-21/h7-10,18-19,21,23,28H,2-6,11-17H2,1H3,(H,31,34)/t23-/m1/s1.

What are the key properties of N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)acetamide?

N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)acetamide has a molecular weight of 501.08 g/mol, XLogP of 3.07, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)acetamide is sourced from PubChem (CID 10228827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).