3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-fluoro-2-pyridinyl)prop-2-enamide

C24H14F7N5O — CID 175436901

About 3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-fluoro-2-pyridinyl)prop-2-enamide

3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-fluoro-2-pyridinyl)prop-2-enamide (PubChem CID 175436901) has the molecular formula C24H14F7N5O and a molecular weight of 521.40 g/mol. Its IUPAC name is 3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-fluoro-2-pyridinyl)prop-2-enamide.

Molecular Properties

• Compound Name: 3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-fluoro-2-pyridinyl)prop-2-enamide
• PubChem CID: 175436901
• Molecular Formula: C24H14F7N5O
• Molecular Weight: 521.40 g/mol
• Exact Mass: 521.11
• IUPAC Name: 3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-fluoro-2-pyridinyl)prop-2-enamide
• SMILES: NC(=O)C(=Cn1nc(-c2ccccc2C(F)(F)F)nc1-c1ccccc1C(F)(F)F)c1cccc(F)n1
• InChI: InChI=1S/C24H14F7N5O/c25-19-11-5-10-18(33-19)15(20(32)37)12-36-22(14-7-2-4-9-17(14)24(29,30)31)34-21(35-36)13-6-1-3-8-16(13)23(26,27)28/h1-12H,(H2,32,37)
• InChIKey: SQDVVQLOCKPGEO-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 86.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.40
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-fluoro-2-pyridinyl)prop-2-enamide?

The IUPAC name of 3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-fluoro-2-pyridinyl)prop-2-enamide (CID 175436901) is 3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-fluoro-2-pyridinyl)prop-2-enamide.

What is the SMILES notation for 3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-fluoro-2-pyridinyl)prop-2-enamide?

The canonical SMILES for 3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-fluoro-2-pyridinyl)prop-2-enamide is NC(=O)C(=Cn1nc(-c2ccccc2C(F)(F)F)nc1-c1ccccc1C(F)(F)F)c1cccc(F)n1.

What is the InChIKey of 3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-fluoro-2-pyridinyl)prop-2-enamide?

The InChIKey is SQDVVQLOCKPGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F7N5O/c25-19-11-5-10-18(33-19)15(20(32)37)12-36-22(14-7-2-4-9-17(14)24(29,30)31)34-21(35-36)13-6-1-3-8-16(13)23(26,27)28/h1-12H,(H2,32,37).

What are the key properties of 3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-fluoro-2-pyridinyl)prop-2-enamide?

3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-fluoro-2-pyridinyl)prop-2-enamide has a molecular weight of 521.40 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-fluoro-2-pyridinyl)prop-2-enamide is sourced from PubChem (CID 175436901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).