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

C23H16F4N4O2 — CID 42777323

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

2-fluoro-N-[4-[3-methoxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide (PubChem CID 42777323) has the molecular formula C23H16F4N4O2 and a molecular weight of 456.40 g/mol. Its IUPAC name is 2-fluoro-N-[4-[3-methoxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[4-[3-methoxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide
• PubChem CID: 42777323
• Molecular Formula: C23H16F4N4O2
• Molecular Weight: 456.40 g/mol
• Exact Mass: 456.12
• IUPAC Name: 2-fluoro-N-[4-[3-methoxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide
• SMILES: COc1nc(-c2ccc(C(F)(F)F)cc2)n(-c2ccc(NC(=O)c3ccccc3F)cc2)n1
• InChI: InChI=1S/C23H16F4N4O2/c1-33-22-29-20(14-6-8-15(9-7-14)23(25,26)27)31(30-22)17-12-10-16(11-13-17)28-21(32)18-4-2-3-5-19(18)24/h2-13H,1H3,(H,28,32)
• InChIKey: NADNSOFOZPZGLS-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.40
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-fluoro-N-[4-[3-methoxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide (CID 42777323) is 2-fluoro-N-[4-[3-methoxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide.

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

The canonical SMILES for 2-fluoro-N-[4-[3-methoxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide is COc1nc(-c2ccc(C(F)(F)F)cc2)n(-c2ccc(NC(=O)c3ccccc3F)cc2)n1.

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

The InChIKey is NADNSOFOZPZGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F4N4O2/c1-33-22-29-20(14-6-8-15(9-7-14)23(25,26)27)31(30-22)17-12-10-16(11-13-17)28-21(32)18-4-2-3-5-19(18)24/h2-13H,1H3,(H,28,32).

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

2-fluoro-N-[4-[3-methoxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide has a molecular weight of 456.40 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[4-[3-methoxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide is sourced from PubChem (CID 42777323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).