3-(4-fluoro-2-methylphenyl)-N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide

C28H28F2N4O — CID 146456357

About 3-(4-fluoro-2-methylphenyl)-N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide

3-(4-fluoro-2-methylphenyl)-N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide (PubChem CID 146456357) has the molecular formula C28H28F2N4O and a molecular weight of 474.56 g/mol. Its IUPAC name is 3-(4-fluoro-2-methylphenyl)-N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide.

Molecular Properties

• Compound Name: 3-(4-fluoro-2-methylphenyl)-N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide
• PubChem CID: 146456357
• Molecular Formula: C28H28F2N4O
• Molecular Weight: 474.56 g/mol
• Exact Mass: 474.22
• IUPAC Name: 3-(4-fluoro-2-methylphenyl)-N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide
• SMILES: [H]/N=c1\n(C)ccn1Cc1cc(C(=O)N[C@@H](C)c2ccc(F)c(C)c2)cc(-c2ccc(F)cc2C)c1
• InChI: InChI=1S/C28H28F2N4O/c1-17-12-24(29)6-7-25(17)22-13-20(16-34-10-9-33(4)28(34)31)14-23(15-22)27(35)32-19(3)21-5-8-26(30)18(2)11-21/h5-15,19,31H,16H2,1-4H3,(H,32,35)/b31-28+/t19-/m0/s1
• InChIKey: WLJUDWPYHBJUSE-LXGBTZJDSA-N
• XLogP: 5.41
• TPSA: 62.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.56
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-(4-fluoro-2-methylphenyl)-N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide (CID 146456357) is 3-(4-fluoro-2-methylphenyl)-N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide.

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

The canonical SMILES for 3-(4-fluoro-2-methylphenyl)-N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide is [H]/N=c1\n(C)ccn1Cc1cc(C(=O)N[C@@H](C)c2ccc(F)c(C)c2)cc(-c2ccc(F)cc2C)c1.

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

The InChIKey is WLJUDWPYHBJUSE-LXGBTZJDSA-N. The full InChI is InChI=1S/C28H28F2N4O/c1-17-12-24(29)6-7-25(17)22-13-20(16-34-10-9-33(4)28(34)31)14-23(15-22)27(35)32-19(3)21-5-8-26(30)18(2)11-21/h5-15,19,31H,16H2,1-4H3,(H,32,35)/b31-28+/t19-/m0/s1.

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

3-(4-fluoro-2-methylphenyl)-N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide has a molecular weight of 474.56 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-fluoro-2-methylphenyl)-N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide is sourced from PubChem (CID 146456357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).