3,4-difluoro-N-[N'-[[2-(trifluoromethyl)phenyl]methyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide

C20H13F8N5O — CID 57383119

About 3,4-difluoro-N-[N'-[[2-(trifluoromethyl)phenyl]methyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide

3,4-difluoro-N-[N'-[[2-(trifluoromethyl)phenyl]methyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide (PubChem CID 57383119) has the molecular formula C20H13F8N5O and a molecular weight of 491.34 g/mol. Its IUPAC name is 3,4-difluoro-N-[N'-[[2-(trifluoromethyl)phenyl]methyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide.

Molecular Properties

• Compound Name: 3,4-difluoro-N-[N'-[[2-(trifluoromethyl)phenyl]methyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide
• PubChem CID: 57383119
• Molecular Formula: C20H13F8N5O
• Molecular Weight: 491.34 g/mol
• Exact Mass: 491.10
• IUPAC Name: 3,4-difluoro-N-[N'-[[2-(trifluoromethyl)phenyl]methyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide
• SMILES: O=C(N/C(=N\Cc1ccccc1C(F)(F)F)Nc1cc(C(F)(F)F)[nH]n1)c1ccc(F)c(F)c1
• InChI: InChI=1S/C20H13F8N5O/c21-13-6-5-10(7-14(13)22)17(34)31-18(30-16-8-15(32-33-16)20(26,27)28)29-9-11-3-1-2-4-12(11)19(23,24)25/h1-8H,9H2,(H3,29,30,31,32,33,34)
• InChIKey: PMOHLFQNHMRVID-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 82.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.34
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[N'-[[2-(trifluoromethyl)phenyl]methyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide?

The IUPAC name of 3,4-difluoro-N-[N'-[[2-(trifluoromethyl)phenyl]methyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide (CID 57383119) is 3,4-difluoro-N-[N'-[[2-(trifluoromethyl)phenyl]methyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide.

What is the SMILES notation for 3,4-difluoro-N-[N'-[[2-(trifluoromethyl)phenyl]methyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide?

The canonical SMILES for 3,4-difluoro-N-[N'-[[2-(trifluoromethyl)phenyl]methyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide is O=C(N/C(=N\Cc1ccccc1C(F)(F)F)Nc1cc(C(F)(F)F)[nH]n1)c1ccc(F)c(F)c1.

What is the InChIKey of 3,4-difluoro-N-[N'-[[2-(trifluoromethyl)phenyl]methyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide?

The InChIKey is PMOHLFQNHMRVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F8N5O/c21-13-6-5-10(7-14(13)22)17(34)31-18(30-16-8-15(32-33-16)20(26,27)28)29-9-11-3-1-2-4-12(11)19(23,24)25/h1-8H,9H2,(H3,29,30,31,32,33,34).

What are the key properties of 3,4-difluoro-N-[N'-[[2-(trifluoromethyl)phenyl]methyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide?

3,4-difluoro-N-[N'-[[2-(trifluoromethyl)phenyl]methyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide has a molecular weight of 491.34 g/mol, XLogP of 5.12, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-difluoro-N-[N'-[[2-(trifluoromethyl)phenyl]methyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide is sourced from PubChem (CID 57383119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).