[(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-[(4-phenylbenzoyl)amino]acetate

C30H22ClF3N2O4 — CID 2479919

About [(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-[(4-phenylbenzoyl)amino]acetate

[(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-[(4-phenylbenzoyl)amino]acetate (PubChem CID 2479919) has the molecular formula C30H22ClF3N2O4 and a molecular weight of 566.96 g/mol. Its IUPAC name is [(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-[(4-phenylbenzoyl)amino]acetate.

Molecular Properties

• Compound Name: [(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-[(4-phenylbenzoyl)amino]acetate
• PubChem CID: 2479919
• Molecular Formula: C30H22ClF3N2O4
• Molecular Weight: 566.96 g/mol
• Exact Mass: 566.12
• IUPAC Name: [(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-[(4-phenylbenzoyl)amino]acetate
• SMILES: O=C(CNC(=O)c1ccc(-c2ccccc2)cc1)O[C@H](C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1
• InChI: InChI=1S/C30H22ClF3N2O4/c31-25-16-15-23(17-24(25)30(32,33)34)36-29(39)27(21-9-5-2-6-10-21)40-26(37)18-35-28(38)22-13-11-20(12-14-22)19-7-3-1-4-8-19/h1-17,27H,18H2,(H,35,38)(H,36,39)/t27-/m0/s1
• InChIKey: GFFUHDQGVRSHBJ-MHZLTWQESA-N
• XLogP: 6.68
• TPSA: 84.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.96
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of [(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-[(4-phenylbenzoyl)amino]acetate (CID 2479919) is [(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-[(4-phenylbenzoyl)amino]acetate.

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

The canonical SMILES for [(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-[(4-phenylbenzoyl)amino]acetate is O=C(CNC(=O)c1ccc(-c2ccccc2)cc1)O[C@H](C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1.

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

The InChIKey is GFFUHDQGVRSHBJ-MHZLTWQESA-N. The full InChI is InChI=1S/C30H22ClF3N2O4/c31-25-16-15-23(17-24(25)30(32,33)34)36-29(39)27(21-9-5-2-6-10-21)40-26(37)18-35-28(38)22-13-11-20(12-14-22)19-7-3-1-4-8-19/h1-17,27H,18H2,(H,35,38)(H,36,39)/t27-/m0/s1.

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

[(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-[(4-phenylbenzoyl)amino]acetate has a molecular weight of 566.96 g/mol, XLogP of 6.68, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-[(4-phenylbenzoyl)amino]acetate is sourced from PubChem (CID 2479919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).