4-fluoro-3-(2-methylphenyl)-N-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]benzamide

C31H24F4N4O2 — CID 118677326

About 4-fluoro-3-(2-methylphenyl)-N-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]benzamide

4-fluoro-3-(2-methylphenyl)-N-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]benzamide (PubChem CID 118677326) has the molecular formula C31H24F4N4O2 and a molecular weight of 560.55 g/mol. Its IUPAC name is 4-fluoro-3-(2-methylphenyl)-N-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-fluoro-3-(2-methylphenyl)-N-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]benzamide
• PubChem CID: 118677326
• Molecular Formula: C31H24F4N4O2
• Molecular Weight: 560.55 g/mol
• Exact Mass: 560.18
• IUPAC Name: 4-fluoro-3-(2-methylphenyl)-N-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]benzamide
• SMILES: Cc1ccccc1-c1cc(C(=O)NCCc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)ccc1F
• InChI: InChI=1S/C31H24F4N4O2/c1-20-4-2-3-5-26(20)27-18-23(10-15-28(27)32)30(40)36-17-16-21-6-8-22(9-7-21)29-37-19-39(38-29)24-11-13-25(14-12-24)41-31(33,34)35/h2-15,18-19H,16-17H2,1H3,(H,36,40)
• InChIKey: FIZBVNDHVIKKDJ-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.55
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(2-methylphenyl)-N-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]benzamide?

The IUPAC name of 4-fluoro-3-(2-methylphenyl)-N-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]benzamide (CID 118677326) is 4-fluoro-3-(2-methylphenyl)-N-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]benzamide.

What is the SMILES notation for 4-fluoro-3-(2-methylphenyl)-N-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]benzamide?

The canonical SMILES for 4-fluoro-3-(2-methylphenyl)-N-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]benzamide is Cc1ccccc1-c1cc(C(=O)NCCc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)ccc1F.

What is the InChIKey of 4-fluoro-3-(2-methylphenyl)-N-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]benzamide?

The InChIKey is FIZBVNDHVIKKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F4N4O2/c1-20-4-2-3-5-26(20)27-18-23(10-15-28(27)32)30(40)36-17-16-21-6-8-22(9-7-21)29-37-19-39(38-29)24-11-13-25(14-12-24)41-31(33,34)35/h2-15,18-19H,16-17H2,1H3,(H,36,40).

What are the key properties of 4-fluoro-3-(2-methylphenyl)-N-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]benzamide?

4-fluoro-3-(2-methylphenyl)-N-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]benzamide has a molecular weight of 560.55 g/mol, XLogP of 6.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-3-(2-methylphenyl)-N-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]benzamide is sourced from PubChem (CID 118677326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).