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

C22H15ClF3N3O5 — CID 25418690

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

[(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate (PubChem CID 25418690) has the molecular formula C22H15ClF3N3O5 and a molecular weight of 493.83 g/mol. Its IUPAC name is [(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate.

Molecular Properties

• Compound Name: [(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate
• PubChem CID: 25418690
• Molecular Formula: C22H15ClF3N3O5
• Molecular Weight: 493.83 g/mol
• Exact Mass: 493.07
• IUPAC Name: [(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate
• SMILES: Nc1ccc(C(=O)O[C@H](C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C22H15ClF3N3O5/c23-16-8-7-14(11-15(16)22(24,25)26)28-20(30)19(12-4-2-1-3-5-12)34-21(31)13-6-9-17(27)18(10-13)29(32)33/h1-11,19H,27H2,(H,28,30)/t19-/m0/s1
• InChIKey: JQVOLJQDFGTYES-IBGZPJMESA-N
• XLogP: 5.39
• TPSA: 124.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.83
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate?

The IUPAC name of [(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate (CID 25418690) is [(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate.

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

The canonical SMILES for [(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate is Nc1ccc(C(=O)O[C@H](C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2)cc1[N+](=O)[O-].

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

The InChIKey is JQVOLJQDFGTYES-IBGZPJMESA-N. The full InChI is InChI=1S/C22H15ClF3N3O5/c23-16-8-7-14(11-15(16)22(24,25)26)28-20(30)19(12-4-2-1-3-5-12)34-21(31)13-6-9-17(27)18(10-13)29(32)33/h1-11,19H,27H2,(H,28,30)/t19-/m0/s1.

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

[(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate has a molecular weight of 493.83 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate is sourced from PubChem (CID 25418690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).