[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-[(2-chlorobenzoyl)amino]-3-methylbutanoate

C27H23Cl2F3N2O4 — CID 4210643

About [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-[(2-chlorobenzoyl)amino]-3-methylbutanoate

[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-[(2-chlorobenzoyl)amino]-3-methylbutanoate (PubChem CID 4210643) has the molecular formula C27H23Cl2F3N2O4 and a molecular weight of 567.39 g/mol. Its IUPAC name is [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-[(2-chlorobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
• PubChem CID: 4210643
• Molecular Formula: C27H23Cl2F3N2O4
• Molecular Weight: 567.39 g/mol
• Exact Mass: 566.10
• IUPAC Name: [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
• SMILES: CC(C)C(NC(=O)c1ccccc1Cl)C(=O)OC(C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C27H23Cl2F3N2O4/c1-15(2)22(34-24(35)18-10-6-7-11-20(18)29)26(37)38-23(16-8-4-3-5-9-16)25(36)33-21-13-12-17(28)14-19(21)27(30,31)32/h3-15,22-23H,1-2H3,(H,33,36)(H,34,35)
• InChIKey: IHXCKHXTQKCJSO-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 84.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.39
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?

The IUPAC name of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-[(2-chlorobenzoyl)amino]-3-methylbutanoate (CID 4210643) is [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-[(2-chlorobenzoyl)amino]-3-methylbutanoate.

What is the SMILES notation for [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?

The canonical SMILES for [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-[(2-chlorobenzoyl)amino]-3-methylbutanoate is CC(C)C(NC(=O)c1ccccc1Cl)C(=O)OC(C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1.

What is the InChIKey of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?

The InChIKey is IHXCKHXTQKCJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2F3N2O4/c1-15(2)22(34-24(35)18-10-6-7-11-20(18)29)26(37)38-23(16-8-4-3-5-9-16)25(36)33-21-13-12-17(28)14-19(21)27(30,31)32/h3-15,22-23H,1-2H3,(H,33,36)(H,34,35).

What are the key properties of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?

[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-[(2-chlorobenzoyl)amino]-3-methylbutanoate has a molecular weight of 567.39 g/mol, XLogP of 6.69, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-[(2-chlorobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 4210643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).