3-fluoro-N-methyl-5-(2-methylphenyl)-N-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide

C31H22F6N4O2 — CID 118677327

About 3-fluoro-N-methyl-5-(2-methylphenyl)-N-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide

3-fluoro-N-methyl-5-(2-methylphenyl)-N-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide (PubChem CID 118677327) has the molecular formula C31H22F6N4O2 and a molecular weight of 596.53 g/mol. Its IUPAC name is 3-fluoro-N-methyl-5-(2-methylphenyl)-N-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 3-fluoro-N-methyl-5-(2-methylphenyl)-N-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide
• PubChem CID: 118677327
• Molecular Formula: C31H22F6N4O2
• Molecular Weight: 596.53 g/mol
• Exact Mass: 596.16
• IUPAC Name: 3-fluoro-N-methyl-5-(2-methylphenyl)-N-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide
• SMILES: Cc1ccccc1-c1cc(F)cc(C(=O)N(C)c2ccc(-c3ncn(-c4ccc(OC(F)(F)C(F)(F)F)cc4)n3)cc2)c1
• InChI: InChI=1S/C31H22F6N4O2/c1-19-5-3-4-6-27(19)21-15-22(17-23(32)16-21)29(42)40(2)24-9-7-20(8-10-24)28-38-18-41(39-28)25-11-13-26(14-12-25)43-31(36,37)30(33,34)35/h3-18H,1-2H3
• InChIKey: ZXNFELKCWAJVBW-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 60.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.53
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-fluoro-N-methyl-5-(2-methylphenyl)-N-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide (CID 118677327) is 3-fluoro-N-methyl-5-(2-methylphenyl)-N-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide.

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

The canonical SMILES for 3-fluoro-N-methyl-5-(2-methylphenyl)-N-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide is Cc1ccccc1-c1cc(F)cc(C(=O)N(C)c2ccc(-c3ncn(-c4ccc(OC(F)(F)C(F)(F)F)cc4)n3)cc2)c1.

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

The InChIKey is ZXNFELKCWAJVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F6N4O2/c1-19-5-3-4-6-27(19)21-15-22(17-23(32)16-21)29(42)40(2)24-9-7-20(8-10-24)28-38-18-41(39-28)25-11-13-26(14-12-25)43-31(36,37)30(33,34)35/h3-18H,1-2H3.

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

3-fluoro-N-methyl-5-(2-methylphenyl)-N-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide has a molecular weight of 596.53 g/mol, XLogP of 7.86, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-methyl-5-(2-methylphenyl)-N-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide is sourced from PubChem (CID 118677327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).