[(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate

C25H19ClF3N3O6 — CID 2401184

About [(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate

[(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate (PubChem CID 2401184) has the molecular formula C25H19ClF3N3O6 and a molecular weight of 549.89 g/mol. Its IUPAC name is [(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate.

Molecular Properties

• Compound Name: [(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate
• PubChem CID: 2401184
• Molecular Formula: C25H19ClF3N3O6
• Molecular Weight: 549.89 g/mol
• Exact Mass: 549.09
• IUPAC Name: [(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate
• SMILES: Cc1cc(C(=O)NCC(=O)O[C@H](C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C25H19ClF3N3O6/c1-14-11-16(7-10-20(14)32(36)37)23(34)30-13-21(33)38-22(15-5-3-2-4-6-15)24(35)31-19-12-17(25(27,28)29)8-9-18(19)26/h2-12,22H,13H2,1H3,(H,30,34)(H,31,35)/t22-/m0/s1
• InChIKey: FHYGFHQBXJYJHC-QFIPXVFZSA-N
• XLogP: 5.23
• TPSA: 127.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.89
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate?

The IUPAC name of [(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate (CID 2401184) is [(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate.

What is the SMILES notation for [(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate?

The canonical SMILES for [(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate is Cc1cc(C(=O)NCC(=O)O[C@H](C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)ccc1[N+](=O)[O-].

What is the InChIKey of [(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate?

The InChIKey is FHYGFHQBXJYJHC-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H19ClF3N3O6/c1-14-11-16(7-10-20(14)32(36)37)23(34)30-13-21(33)38-22(15-5-3-2-4-6-15)24(35)31-19-12-17(25(27,28)29)8-9-18(19)26/h2-12,22H,13H2,1H3,(H,30,34)(H,31,35)/t22-/m0/s1.

What are the key properties of [(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate?

[(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate has a molecular weight of 549.89 g/mol, XLogP of 5.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 2401184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).