(2S)-2-[(2-chloroacetyl)-[2-(4-methylphenyl)ethyl]amino]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)acetamide

C27H34ClFN2O2 — CID 92917116

About (2S)-2-[(2-chloroacetyl)-[2-(4-methylphenyl)ethyl]amino]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)acetamide

(2S)-2-[(2-chloroacetyl)-[2-(4-methylphenyl)ethyl]amino]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)acetamide (PubChem CID 92917116) has the molecular formula C27H34ClFN2O2 and a molecular weight of 473.03 g/mol. Its IUPAC name is (2S)-2-[(2-chloroacetyl)-[2-(4-methylphenyl)ethyl]amino]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: (2S)-2-[(2-chloroacetyl)-[2-(4-methylphenyl)ethyl]amino]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)acetamide
• PubChem CID: 92917116
• Molecular Formula: C27H34ClFN2O2
• Molecular Weight: 473.03 g/mol
• Exact Mass: 472.23
• IUPAC Name: (2S)-2-[(2-chloroacetyl)-[2-(4-methylphenyl)ethyl]amino]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)acetamide
• SMILES: Cc1ccc(CCN(C(=O)CCl)[C@H](C(=O)N[C@@H]2CCCC(C)[C@H]2C)c2ccc(F)cc2)cc1
• InChI: InChI=1S/C27H34ClFN2O2/c1-18-7-9-21(10-8-18)15-16-31(25(32)17-28)26(22-11-13-23(29)14-12-22)27(33)30-24-6-4-5-19(2)20(24)3/h7-14,19-20,24,26H,4-6,15-17H2,1-3H3,(H,30,33)/t19?,20-,24-,26+/m1/s1
• InChIKey: ZFQCSMFPQUUXPQ-HYASZAQOSA-N
• XLogP: 5.43
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.03
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloroacetyl)-[2-(4-methylphenyl)ethyl]amino]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)acetamide?

The IUPAC name of (2S)-2-[(2-chloroacetyl)-[2-(4-methylphenyl)ethyl]amino]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)acetamide (CID 92917116) is (2S)-2-[(2-chloroacetyl)-[2-(4-methylphenyl)ethyl]amino]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)acetamide.

What is the SMILES notation for (2S)-2-[(2-chloroacetyl)-[2-(4-methylphenyl)ethyl]amino]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)acetamide?

The canonical SMILES for (2S)-2-[(2-chloroacetyl)-[2-(4-methylphenyl)ethyl]amino]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)acetamide is Cc1ccc(CCN(C(=O)CCl)[C@H](C(=O)N[C@@H]2CCCC(C)[C@H]2C)c2ccc(F)cc2)cc1.

What is the InChIKey of (2S)-2-[(2-chloroacetyl)-[2-(4-methylphenyl)ethyl]amino]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)acetamide?

The InChIKey is ZFQCSMFPQUUXPQ-HYASZAQOSA-N. The full InChI is InChI=1S/C27H34ClFN2O2/c1-18-7-9-21(10-8-18)15-16-31(25(32)17-28)26(22-11-13-23(29)14-12-22)27(33)30-24-6-4-5-19(2)20(24)3/h7-14,19-20,24,26H,4-6,15-17H2,1-3H3,(H,30,33)/t19?,20-,24-,26+/m1/s1.

What are the key properties of (2S)-2-[(2-chloroacetyl)-[2-(4-methylphenyl)ethyl]amino]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)acetamide?

(2S)-2-[(2-chloroacetyl)-[2-(4-methylphenyl)ethyl]amino]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)acetamide has a molecular weight of 473.03 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-chloroacetyl)-[2-(4-methylphenyl)ethyl]amino]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 92917116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).