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

C30H20F6N4O2 — CID 118677336

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

3-fluoro-5-(2-methylphenyl)-N-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide (PubChem CID 118677336) has the molecular formula C30H20F6N4O2 and a molecular weight of 582.50 g/mol. Its IUPAC name is 3-fluoro-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-5-(2-methylphenyl)-N-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide
• PubChem CID: 118677336
• Molecular Formula: C30H20F6N4O2
• Molecular Weight: 582.50 g/mol
• Exact Mass: 582.15
• IUPAC Name: 3-fluoro-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)Nc2ccc(-c3ncn(-c4ccc(OC(F)(F)C(F)(F)F)cc4)n3)cc2)c1
• InChI: InChI=1S/C30H20F6N4O2/c1-18-4-2-3-5-26(18)20-14-21(16-22(31)15-20)28(41)38-23-8-6-19(7-9-23)27-37-17-40(39-27)24-10-12-25(13-11-24)42-30(35,36)29(32,33)34/h2-17H,1H3,(H,38,41)
• InChIKey: PAAJVQADOQTUDB-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.50
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	1
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-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-5-(2-methylphenyl)-N-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide (CID 118677336) is 3-fluoro-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-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-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)Nc2ccc(-c3ncn(-c4ccc(OC(F)(F)C(F)(F)F)cc4)n3)cc2)c1.

What is the InChIKey of 3-fluoro-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 PAAJVQADOQTUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20F6N4O2/c1-18-4-2-3-5-26(18)20-14-21(16-22(31)15-20)28(41)38-23-8-6-19(7-9-23)27-37-17-40(39-27)24-10-12-25(13-11-24)42-30(35,36)29(32,33)34/h2-17H,1H3,(H,38,41).

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

3-fluoro-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 582.50 g/mol, XLogP of 7.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-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 118677336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).