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

C25H14F9N5O — CID 175436831

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

3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide (PubChem CID 175436831) has the molecular formula C25H14F9N5O and a molecular weight of 571.40 g/mol. Its IUPAC name is 3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide
• PubChem CID: 175436831
• Molecular Formula: C25H14F9N5O
• Molecular Weight: 571.40 g/mol
• Exact Mass: 571.11
• IUPAC Name: 3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide
• SMILES: NC(=O)C(=Cn1nc(-c2ccc(C(F)(F)F)cc2)nc1-c1ccc(C(F)(F)F)cc1)c1ccnc(C(F)(F)F)c1
• InChI: InChI=1S/C25H14F9N5O/c26-23(27,28)16-5-1-13(2-6-16)21-37-22(14-3-7-17(8-4-14)24(29,30)31)39(38-21)12-18(20(35)40)15-9-10-36-19(11-15)25(32,33)34/h1-12H,(H2,35,40)
• InChIKey: AGEWDNQJKVKIHY-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 86.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.40
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide (CID 175436831) is 3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide.

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

The canonical SMILES for 3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide is NC(=O)C(=Cn1nc(-c2ccc(C(F)(F)F)cc2)nc1-c1ccc(C(F)(F)F)cc1)c1ccnc(C(F)(F)F)c1.

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

The InChIKey is AGEWDNQJKVKIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14F9N5O/c26-23(27,28)16-5-1-13(2-6-16)21-37-22(14-3-7-17(8-4-14)24(29,30)31)39(38-21)12-18(20(35)40)15-9-10-36-19(11-15)25(32,33)34/h1-12H,(H2,35,40).

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

3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide has a molecular weight of 571.40 g/mol, XLogP of 6.55, 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[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide is sourced from PubChem (CID 175436831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).