N-[(3,5-dimethoxyphenyl)methyl]-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide

C28H25F5N4O3 — CID 146456199

About N-[(3,5-dimethoxyphenyl)methyl]-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide

N-[(3,5-dimethoxyphenyl)methyl]-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide (PubChem CID 146456199) has the molecular formula C28H25F5N4O3 and a molecular weight of 560.52 g/mol. Its IUPAC name is N-[(3,5-dimethoxyphenyl)methyl]-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide.

Molecular Properties

• Compound Name: N-[(3,5-dimethoxyphenyl)methyl]-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide
• PubChem CID: 146456199
• Molecular Formula: C28H25F5N4O3
• Molecular Weight: 560.52 g/mol
• Exact Mass: 560.18
• IUPAC Name: N-[(3,5-dimethoxyphenyl)methyl]-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide
• SMILES: [H]/N=c1\n(C)ccn1Cc1cc(C(=O)NCc2cc(OC)cc(OC)c2)c(F)c(-c2ccc(F)cc2C(F)(F)F)c1
• InChI: InChI=1S/C28H25F5N4O3/c1-36-6-7-37(27(36)34)15-17-10-22(21-5-4-18(29)12-24(21)28(31,32)33)25(30)23(11-17)26(38)35-14-16-8-19(39-2)13-20(9-16)40-3/h4-13,34H,14-15H2,1-3H3,(H,35,38)/b34-27+
• InChIKey: VWZAGEVGWUQNJL-DNGXXSEMSA-N
• XLogP: 5.27
• TPSA: 81.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.52
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethoxyphenyl)methyl]-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?

The IUPAC name of N-[(3,5-dimethoxyphenyl)methyl]-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide (CID 146456199) is N-[(3,5-dimethoxyphenyl)methyl]-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide.

What is the SMILES notation for N-[(3,5-dimethoxyphenyl)methyl]-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?

The canonical SMILES for N-[(3,5-dimethoxyphenyl)methyl]-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide is [H]/N=c1\n(C)ccn1Cc1cc(C(=O)NCc2cc(OC)cc(OC)c2)c(F)c(-c2ccc(F)cc2C(F)(F)F)c1.

What is the InChIKey of N-[(3,5-dimethoxyphenyl)methyl]-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?

The InChIKey is VWZAGEVGWUQNJL-DNGXXSEMSA-N. The full InChI is InChI=1S/C28H25F5N4O3/c1-36-6-7-37(27(36)34)15-17-10-22(21-5-4-18(29)12-24(21)28(31,32)33)25(30)23(11-17)26(38)35-14-16-8-19(39-2)13-20(9-16)40-3/h4-13,34H,14-15H2,1-3H3,(H,35,38)/b34-27+.

What are the key properties of N-[(3,5-dimethoxyphenyl)methyl]-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?

N-[(3,5-dimethoxyphenyl)methyl]-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide has a molecular weight of 560.52 g/mol, XLogP of 5.27, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,5-dimethoxyphenyl)methyl]-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide is sourced from PubChem (CID 146456199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).