N-[3-oxo-3-[4-(trifluoromethoxy)anilino]-1-[2-(trifluoromethyl)phenyl]prop-1-en-2-yl]benzamide

C24H16F6N2O3 — CID 91969719

About N-[3-oxo-3-[4-(trifluoromethoxy)anilino]-1-[2-(trifluoromethyl)phenyl]prop-1-en-2-yl]benzamide

N-[3-oxo-3-[4-(trifluoromethoxy)anilino]-1-[2-(trifluoromethyl)phenyl]prop-1-en-2-yl]benzamide (PubChem CID 91969719) has the molecular formula C24H16F6N2O3 and a molecular weight of 494.39 g/mol. Its IUPAC name is N-[3-oxo-3-[4-(trifluoromethoxy)anilino]-1-[2-(trifluoromethyl)phenyl]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-oxo-3-[4-(trifluoromethoxy)anilino]-1-[2-(trifluoromethyl)phenyl]prop-1-en-2-yl]benzamide
• PubChem CID: 91969719
• Molecular Formula: C24H16F6N2O3
• Molecular Weight: 494.39 g/mol
• Exact Mass: 494.11
• IUPAC Name: N-[3-oxo-3-[4-(trifluoromethoxy)anilino]-1-[2-(trifluoromethyl)phenyl]prop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1ccc(OC(F)(F)F)cc1)C(=Cc1ccccc1C(F)(F)F)NC(=O)c1ccccc1
• InChI: InChI=1S/C24H16F6N2O3/c25-23(26,27)19-9-5-4-8-16(19)14-20(32-21(33)15-6-2-1-3-7-15)22(34)31-17-10-12-18(13-11-17)35-24(28,29)30/h1-14H,(H,31,34)(H,32,33)
• InChIKey: ANHMOJRYKSDRJQ-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.39
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-oxo-3-[4-(trifluoromethoxy)anilino]-1-[2-(trifluoromethyl)phenyl]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[3-oxo-3-[4-(trifluoromethoxy)anilino]-1-[2-(trifluoromethyl)phenyl]prop-1-en-2-yl]benzamide (CID 91969719) is N-[3-oxo-3-[4-(trifluoromethoxy)anilino]-1-[2-(trifluoromethyl)phenyl]prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[3-oxo-3-[4-(trifluoromethoxy)anilino]-1-[2-(trifluoromethyl)phenyl]prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[3-oxo-3-[4-(trifluoromethoxy)anilino]-1-[2-(trifluoromethyl)phenyl]prop-1-en-2-yl]benzamide is O=C(Nc1ccc(OC(F)(F)F)cc1)C(=Cc1ccccc1C(F)(F)F)NC(=O)c1ccccc1.

What is the InChIKey of N-[3-oxo-3-[4-(trifluoromethoxy)anilino]-1-[2-(trifluoromethyl)phenyl]prop-1-en-2-yl]benzamide?

The InChIKey is ANHMOJRYKSDRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F6N2O3/c25-23(26,27)19-9-5-4-8-16(19)14-20(32-21(33)15-6-2-1-3-7-15)22(34)31-17-10-12-18(13-11-17)35-24(28,29)30/h1-14H,(H,31,34)(H,32,33).

What are the key properties of N-[3-oxo-3-[4-(trifluoromethoxy)anilino]-1-[2-(trifluoromethyl)phenyl]prop-1-en-2-yl]benzamide?

N-[3-oxo-3-[4-(trifluoromethoxy)anilino]-1-[2-(trifluoromethyl)phenyl]prop-1-en-2-yl]benzamide has a molecular weight of 494.39 g/mol, XLogP of 6.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-oxo-3-[4-(trifluoromethoxy)anilino]-1-[2-(trifluoromethyl)phenyl]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 91969719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).