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

IUPAC3-(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
InChIInChI=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
InChIKeyWLJUDWPYHBJUSE-LXGBTZJDSA-N
MW474.56 g/mol
LogP5.41
Rot. Bonds6

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 Name3-(4-fluoro-2-methylphenyl)-N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide
PubChem CID146456357
Molecular FormulaC28H28F2N4O
Molecular Weight474.56 g/mol
Exact Mass474.22
IUPAC Name3-(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
InChIInChI=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
InChIKeyWLJUDWPYHBJUSE-LXGBTZJDSA-N
XLogP5.41
TPSA62.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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).