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

C23H13F7N6O — CID 175436732

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

3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(2-fluoropyrimidin-5-yl)prop-2-enamide (PubChem CID 175436732) has the molecular formula C23H13F7N6O and a molecular weight of 522.38 g/mol. Its IUPAC name is 3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(2-fluoropyrimidin-5-yl)prop-2-enamide.

Molecular Properties

• Compound Name: 3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(2-fluoropyrimidin-5-yl)prop-2-enamide
• PubChem CID: 175436732
• Molecular Formula: C23H13F7N6O
• Molecular Weight: 522.38 g/mol
• Exact Mass: 522.10
• IUPAC Name: 3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(2-fluoropyrimidin-5-yl)prop-2-enamide
• SMILES: NC(=O)C(=Cn1nc(-c2ccc(C(F)(F)F)cc2)nc1-c1ccc(C(F)(F)F)cc1)c1cnc(F)nc1
• InChI: InChI=1S/C23H13F7N6O/c24-21-32-9-14(10-33-21)17(18(31)37)11-36-20(13-3-7-16(8-4-13)23(28,29)30)34-19(35-36)12-1-5-15(6-2-12)22(25,26)27/h1-11H,(H2,31,37)
• InChIKey: GJVSDZRSDFNARM-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 99.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.38
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-fluoropyrimidin-5-yl)prop-2-enamide?

The IUPAC name of 3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(2-fluoropyrimidin-5-yl)prop-2-enamide (CID 175436732) is 3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(2-fluoropyrimidin-5-yl)prop-2-enamide.

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

The canonical SMILES for 3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(2-fluoropyrimidin-5-yl)prop-2-enamide is NC(=O)C(=Cn1nc(-c2ccc(C(F)(F)F)cc2)nc1-c1ccc(C(F)(F)F)cc1)c1cnc(F)nc1.

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

The InChIKey is GJVSDZRSDFNARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13F7N6O/c24-21-32-9-14(10-33-21)17(18(31)37)11-36-20(13-3-7-16(8-4-13)23(28,29)30)34-19(35-36)12-1-5-15(6-2-12)22(25,26)27/h1-11H,(H2,31,37).

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

3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(2-fluoropyrimidin-5-yl)prop-2-enamide has a molecular weight of 522.38 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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-fluoropyrimidin-5-yl)prop-2-enamide is sourced from PubChem (CID 175436732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).