N-[1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-methoxyethyl]-4-[1-(difluoromethyl)pyrazol-4-yl]-N-(N'-methylcarbamimidoyl)benzamide

C25H23ClF4N8O2 — CID 142558982

About N-[1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-methoxyethyl]-4-[1-(difluoromethyl)pyrazol-4-yl]-N-(N'-methylcarbamimidoyl)benzamide

N-[1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-methoxyethyl]-4-[1-(difluoromethyl)pyrazol-4-yl]-N-(N'-methylcarbamimidoyl)benzamide (PubChem CID 142558982) has the molecular formula C25H23ClF4N8O2 and a molecular weight of 578.96 g/mol. Its IUPAC name is N-[1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-methoxyethyl]-4-[1-(difluoromethyl)pyrazol-4-yl]-N-(N'-methylcarbamimidoyl)benzamide.

Molecular Properties

• Compound Name: N-[1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-methoxyethyl]-4-[1-(difluoromethyl)pyrazol-4-yl]-N-(N'-methylcarbamimidoyl)benzamide
• PubChem CID: 142558982
• Molecular Formula: C25H23ClF4N8O2
• Molecular Weight: 578.96 g/mol
• Exact Mass: 578.16
• IUPAC Name: N-[1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-methoxyethyl]-4-[1-(difluoromethyl)pyrazol-4-yl]-N-(N'-methylcarbamimidoyl)benzamide
• SMILES: C/N=C(\N)N(C(=O)c1ccc(-c2cnn(C(F)F)c2)cc1)C(COC)c1ccc(Cl)c(-n2ncnc2C(F)F)c1
• InChI: InChI=1S/C25H23ClF4N8O2/c1-32-25(31)37(23(39)15-5-3-14(4-6-15)17-10-34-36(11-17)24(29)30)20(12-40-2)16-7-8-18(26)19(9-16)38-22(21(27)28)33-13-35-38/h3-11,13,20-21,24H,12H2,1-2H3,(H2,31,32)
• InChIKey: GIEAWBLTKLSVBE-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 116.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.96
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 N-[1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-methoxyethyl]-4-[1-(difluoromethyl)pyrazol-4-yl]-N-(N'-methylcarbamimidoyl)benzamide?

The IUPAC name of N-[1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-methoxyethyl]-4-[1-(difluoromethyl)pyrazol-4-yl]-N-(N'-methylcarbamimidoyl)benzamide (CID 142558982) is N-[1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-methoxyethyl]-4-[1-(difluoromethyl)pyrazol-4-yl]-N-(N'-methylcarbamimidoyl)benzamide.

What is the SMILES notation for N-[1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-methoxyethyl]-4-[1-(difluoromethyl)pyrazol-4-yl]-N-(N'-methylcarbamimidoyl)benzamide?

The canonical SMILES for N-[1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-methoxyethyl]-4-[1-(difluoromethyl)pyrazol-4-yl]-N-(N'-methylcarbamimidoyl)benzamide is C/N=C(\N)N(C(=O)c1ccc(-c2cnn(C(F)F)c2)cc1)C(COC)c1ccc(Cl)c(-n2ncnc2C(F)F)c1.

What is the InChIKey of N-[1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-methoxyethyl]-4-[1-(difluoromethyl)pyrazol-4-yl]-N-(N'-methylcarbamimidoyl)benzamide?

The InChIKey is GIEAWBLTKLSVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF4N8O2/c1-32-25(31)37(23(39)15-5-3-14(4-6-15)17-10-34-36(11-17)24(29)30)20(12-40-2)16-7-8-18(26)19(9-16)38-22(21(27)28)33-13-35-38/h3-11,13,20-21,24H,12H2,1-2H3,(H2,31,32).

What are the key properties of N-[1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-methoxyethyl]-4-[1-(difluoromethyl)pyrazol-4-yl]-N-(N'-methylcarbamimidoyl)benzamide?

N-[1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-methoxyethyl]-4-[1-(difluoromethyl)pyrazol-4-yl]-N-(N'-methylcarbamimidoyl)benzamide has a molecular weight of 578.96 g/mol, XLogP of 4.89, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-methoxyethyl]-4-[1-(difluoromethyl)pyrazol-4-yl]-N-(N'-methylcarbamimidoyl)benzamide is sourced from PubChem (CID 142558982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).