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

C28H13F13N8O — CID 154629692

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

3,3-bis[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(3-fluoro-4-pyridinyl)prop-2-enamide (PubChem CID 154629692) has the molecular formula C28H13F13N8O and a molecular weight of 724.44 g/mol. Its IUPAC name is 3,3-bis[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(3-fluoro-4-pyridinyl)prop-2-enamide.

Molecular Properties

• Compound Name: 3,3-bis[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(3-fluoro-4-pyridinyl)prop-2-enamide
• PubChem CID: 154629692
• Molecular Formula: C28H13F13N8O
• Molecular Weight: 724.44 g/mol
• Exact Mass: 724.10
• IUPAC Name: 3,3-bis[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(3-fluoro-4-pyridinyl)prop-2-enamide
• SMILES: NC(=O)C(=C(n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccncc1F
• InChI: InChI=1S/C28H13F13N8O/c29-19-9-43-2-1-18(19)20(21(42)50)24(48-10-44-22(46-48)12-3-14(25(30,31)32)7-15(4-12)26(33,34)35)49-11-45-23(47-49)13-5-16(27(36,37)38)8-17(6-13)28(39,40)41/h1-11H,(H2,42,50)
• InChIKey: BFULIBNUJPJDGG-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 117.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.44
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3,3-bis[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(3-fluoro-4-pyridinyl)prop-2-enamide (CID 154629692) is 3,3-bis[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(3-fluoro-4-pyridinyl)prop-2-enamide.

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

The canonical SMILES for 3,3-bis[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(3-fluoro-4-pyridinyl)prop-2-enamide is NC(=O)C(=C(n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccncc1F.

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

The InChIKey is BFULIBNUJPJDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H13F13N8O/c29-19-9-43-2-1-18(19)20(21(42)50)24(48-10-44-22(46-48)12-3-14(25(30,31)32)7-15(4-12)26(33,34)35)49-11-45-23(47-49)13-5-16(27(36,37)38)8-17(6-13)28(39,40)41/h1-11H,(H2,42,50).

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

3,3-bis[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(3-fluoro-4-pyridinyl)prop-2-enamide has a molecular weight of 724.44 g/mol, XLogP of 6.99, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-bis[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(3-fluoro-4-pyridinyl)prop-2-enamide is sourced from PubChem (CID 154629692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).