2-(aminomethylidene)-3-(4-chlorophenyl)imino-N-[(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enyl]butanamide

C21H18ClF4N3O — CID 162586147

About 2-(aminomethylidene)-3-(4-chlorophenyl)imino-N-[(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enyl]butanamide

2-(aminomethylidene)-3-(4-chlorophenyl)imino-N-[(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enyl]butanamide (PubChem CID 162586147) has the molecular formula C21H18ClF4N3O and a molecular weight of 439.84 g/mol. Its IUPAC name is 2-(aminomethylidene)-3-(4-chlorophenyl)imino-N-[(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enyl]butanamide.

Molecular Properties

• Compound Name: 2-(aminomethylidene)-3-(4-chlorophenyl)imino-N-[(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enyl]butanamide
• PubChem CID: 162586147
• Molecular Formula: C21H18ClF4N3O
• Molecular Weight: 439.84 g/mol
• Exact Mass: 439.11
• IUPAC Name: 2-(aminomethylidene)-3-(4-chlorophenyl)imino-N-[(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enyl]butanamide
• SMILES: C=C[C@H](NC(=O)C(=CN)/C(C)=N/c1ccc(Cl)cc1)c1ccc(F)c(C(F)(F)F)c1
• InChI: InChI=1S/C21H18ClF4N3O/c1-3-19(13-4-9-18(23)17(10-13)21(24,25)26)29-20(30)16(11-27)12(2)28-15-7-5-14(22)6-8-15/h3-11,19H,1,27H2,2H3,(H,29,30)/b16-11?,28-12+/t19-/m0/s1
• InChIKey: YSAYGSAYPUKATJ-GOEPUNHUSA-N
• XLogP: 5.48
• TPSA: 67.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.84
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethylidene)-3-(4-chlorophenyl)imino-N-[(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enyl]butanamide?

The IUPAC name of 2-(aminomethylidene)-3-(4-chlorophenyl)imino-N-[(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enyl]butanamide (CID 162586147) is 2-(aminomethylidene)-3-(4-chlorophenyl)imino-N-[(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enyl]butanamide.

What is the SMILES notation for 2-(aminomethylidene)-3-(4-chlorophenyl)imino-N-[(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enyl]butanamide?

The canonical SMILES for 2-(aminomethylidene)-3-(4-chlorophenyl)imino-N-[(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enyl]butanamide is C=C[C@H](NC(=O)C(=CN)/C(C)=N/c1ccc(Cl)cc1)c1ccc(F)c(C(F)(F)F)c1.

What is the InChIKey of 2-(aminomethylidene)-3-(4-chlorophenyl)imino-N-[(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enyl]butanamide?

The InChIKey is YSAYGSAYPUKATJ-GOEPUNHUSA-N. The full InChI is InChI=1S/C21H18ClF4N3O/c1-3-19(13-4-9-18(23)17(10-13)21(24,25)26)29-20(30)16(11-27)12(2)28-15-7-5-14(22)6-8-15/h3-11,19H,1,27H2,2H3,(H,29,30)/b16-11?,28-12+/t19-/m0/s1.

What are the key properties of 2-(aminomethylidene)-3-(4-chlorophenyl)imino-N-[(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enyl]butanamide?

2-(aminomethylidene)-3-(4-chlorophenyl)imino-N-[(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enyl]butanamide has a molecular weight of 439.84 g/mol, XLogP of 5.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(aminomethylidene)-3-(4-chlorophenyl)imino-N-[(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enyl]butanamide is sourced from PubChem (CID 162586147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).