N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide

C30H28F4N4O2 — CID 146456283

About N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide

N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide (PubChem CID 146456283) has the molecular formula C30H28F4N4O2 and a molecular weight of 552.57 g/mol. Its IUPAC name is N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide.

Molecular Properties

• Compound Name: N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide
• PubChem CID: 146456283
• Molecular Formula: C30H28F4N4O2
• Molecular Weight: 552.57 g/mol
• Exact Mass: 552.21
• IUPAC Name: N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide
• SMILES: [H]/N=c1\n(C)ccn1Cc1cc(C(=O)NC(c2ccc(F)c(C)c2)C2CC2)cc(-c2ccc(F)cc2OC(F)F)c1
• InChI: InChI=1S/C30H28F4N4O2/c1-17-11-20(5-8-25(17)32)27(19-3-4-19)36-28(39)22-13-18(16-38-10-9-37(2)30(38)35)12-21(14-22)24-7-6-23(31)15-26(24)40-29(33)34/h5-15,19,27,29,35H,3-4,16H2,1-2H3,(H,36,39)/b35-30+
• InChIKey: CAZZIDBMTPAUGG-WUZYOQQESA-N
• XLogP: 6.09
• TPSA: 72.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.57
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?

The IUPAC name of N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide (CID 146456283) is N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide.

What is the SMILES notation for N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?

The canonical SMILES for N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide is [H]/N=c1\n(C)ccn1Cc1cc(C(=O)NC(c2ccc(F)c(C)c2)C2CC2)cc(-c2ccc(F)cc2OC(F)F)c1.

What is the InChIKey of N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?

The InChIKey is CAZZIDBMTPAUGG-WUZYOQQESA-N. The full InChI is InChI=1S/C30H28F4N4O2/c1-17-11-20(5-8-25(17)32)27(19-3-4-19)36-28(39)22-13-18(16-38-10-9-37(2)30(38)35)12-21(14-22)24-7-6-23(31)15-26(24)40-29(33)34/h5-15,19,27,29,35H,3-4,16H2,1-2H3,(H,36,39)/b35-30+.

What are the key properties of N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?

N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide has a molecular weight of 552.57 g/mol, XLogP of 6.09, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide is sourced from PubChem (CID 146456283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).