3-fluoro-N-[3-[3-propan-2-yloxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide

C25H20F4N4O2 — CID 42809874

About 3-fluoro-N-[3-[3-propan-2-yloxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide

3-fluoro-N-[3-[3-propan-2-yloxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide (PubChem CID 42809874) has the molecular formula C25H20F4N4O2 and a molecular weight of 484.45 g/mol. Its IUPAC name is 3-fluoro-N-[3-[3-propan-2-yloxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 3-fluoro-N-[3-[3-propan-2-yloxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide
• PubChem CID: 42809874
• Molecular Formula: C25H20F4N4O2
• Molecular Weight: 484.45 g/mol
• Exact Mass: 484.15
• IUPAC Name: 3-fluoro-N-[3-[3-propan-2-yloxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide
• SMILES: CC(C)Oc1nc(-c2cccc(C(F)(F)F)c2)n(-c2cccc(NC(=O)c3cccc(F)c3)c2)n1
• InChI: InChI=1S/C25H20F4N4O2/c1-15(2)35-24-31-22(16-6-3-8-18(12-16)25(27,28)29)33(32-24)21-11-5-10-20(14-21)30-23(34)17-7-4-9-19(26)13-17/h3-15H,1-2H3,(H,30,34)
• InChIKey: QIMQZQZJGQRDND-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.45
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[3-[3-propan-2-yloxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide?

The IUPAC name of 3-fluoro-N-[3-[3-propan-2-yloxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide (CID 42809874) is 3-fluoro-N-[3-[3-propan-2-yloxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide.

What is the SMILES notation for 3-fluoro-N-[3-[3-propan-2-yloxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide?

The canonical SMILES for 3-fluoro-N-[3-[3-propan-2-yloxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide is CC(C)Oc1nc(-c2cccc(C(F)(F)F)c2)n(-c2cccc(NC(=O)c3cccc(F)c3)c2)n1.

What is the InChIKey of 3-fluoro-N-[3-[3-propan-2-yloxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide?

The InChIKey is QIMQZQZJGQRDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F4N4O2/c1-15(2)35-24-31-22(16-6-3-8-18(12-16)25(27,28)29)33(32-24)21-11-5-10-20(14-21)30-23(34)17-7-4-9-19(26)13-17/h3-15H,1-2H3,(H,30,34).

What are the key properties of 3-fluoro-N-[3-[3-propan-2-yloxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide?

3-fluoro-N-[3-[3-propan-2-yloxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide has a molecular weight of 484.45 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-[3-[3-propan-2-yloxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide is sourced from PubChem (CID 42809874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).