2-fluoro-3-[(2-fluorobenzoyl)amino]-N-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]benzamide

C21H12F10N4O2 — CID 88529379

About 2-fluoro-3-[(2-fluorobenzoyl)amino]-N-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]benzamide

2-fluoro-3-[(2-fluorobenzoyl)amino]-N-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]benzamide (PubChem CID 88529379) has the molecular formula C21H12F10N4O2 and a molecular weight of 542.33 g/mol. Its IUPAC name is 2-fluoro-3-[(2-fluorobenzoyl)amino]-N-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-3-[(2-fluorobenzoyl)amino]-N-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]benzamide
• PubChem CID: 88529379
• Molecular Formula: C21H12F10N4O2
• Molecular Weight: 542.33 g/mol
• Exact Mass: 542.08
• IUPAC Name: 2-fluoro-3-[(2-fluorobenzoyl)amino]-N-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]benzamide
• SMILES: Cn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1NC(=O)c1cccc(NC(=O)c2ccccc2F)c1F
• InChI: InChI=1S/C21H12F10N4O2/c1-35-16(13(20(26,27)28)15(34-35)19(24,25)21(29,30)31)33-18(37)10-6-4-8-12(14(10)23)32-17(36)9-5-2-3-7-11(9)22/h2-8H,1H3,(H,32,36)(H,33,37)
• InChIKey: ZACBWAFPZPZRNY-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 76.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.33
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[(2-fluorobenzoyl)amino]-N-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]benzamide?

The IUPAC name of 2-fluoro-3-[(2-fluorobenzoyl)amino]-N-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]benzamide (CID 88529379) is 2-fluoro-3-[(2-fluorobenzoyl)amino]-N-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]benzamide.

What is the SMILES notation for 2-fluoro-3-[(2-fluorobenzoyl)amino]-N-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]benzamide?

The canonical SMILES for 2-fluoro-3-[(2-fluorobenzoyl)amino]-N-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]benzamide is Cn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1NC(=O)c1cccc(NC(=O)c2ccccc2F)c1F.

What is the InChIKey of 2-fluoro-3-[(2-fluorobenzoyl)amino]-N-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]benzamide?

The InChIKey is ZACBWAFPZPZRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F10N4O2/c1-35-16(13(20(26,27)28)15(34-35)19(24,25)21(29,30)31)33-18(37)10-6-4-8-12(14(10)23)32-17(36)9-5-2-3-7-11(9)22/h2-8H,1H3,(H,32,36)(H,33,37).

What are the key properties of 2-fluoro-3-[(2-fluorobenzoyl)amino]-N-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]benzamide?

2-fluoro-3-[(2-fluorobenzoyl)amino]-N-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]benzamide has a molecular weight of 542.33 g/mol, XLogP of 5.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-3-[(2-fluorobenzoyl)amino]-N-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]benzamide is sourced from PubChem (CID 88529379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).