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

C26H24ClFN4O — CID 155564728

IUPACN-[(3-chlorophenyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide
SMILES[H]/N=c1\n(C)ccn1Cc1cc(C(=O)NCc2cccc(Cl)c2)cc(-c2ccc(F)cc2C)c1
InChIInChI=1S/C26H24ClFN4O/c1-17-10-23(28)6-7-24(17)20-11-19(16-32-9-8-31(2)26(32)29)12-21(14-20)25(33)30-15-18-4-3-5-22(27)13-18/h3-14,29H,15-16H2,1-2H3,(H,30,33)/b29-26+
InChIKeyTVZUKBJFTYWVNB-PBBVDAKRSA-N
MW462.96 g/mol
LogP5.05
Rot. Bonds6

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

N-[(3-chlorophenyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide (PubChem CID 155564728) has the molecular formula C26H24ClFN4O and a molecular weight of 462.96 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide
PubChem CID155564728
Molecular FormulaC26H24ClFN4O
Molecular Weight462.96 g/mol
Exact Mass462.16
IUPAC NameN-[(3-chlorophenyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide
SMILES[H]/N=c1\n(C)ccn1Cc1cc(C(=O)NCc2cccc(Cl)c2)cc(-c2ccc(F)cc2C)c1
InChIInChI=1S/C26H24ClFN4O/c1-17-10-23(28)6-7-24(17)20-11-19(16-32-9-8-31(2)26(32)29)12-21(14-20)25(33)30-15-18-4-3-5-22(27)13-18/h3-14,29H,15-16H2,1-2H3,(H,30,33)/b29-26+
InChIKeyTVZUKBJFTYWVNB-PBBVDAKRSA-N
XLogP5.05
TPSA62.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.96
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide (CID 155564728) is N-[(3-chlorophenyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide is [H]/N=c1\n(C)ccn1Cc1cc(C(=O)NCc2cccc(Cl)c2)cc(-c2ccc(F)cc2C)c1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?
The InChIKey is TVZUKBJFTYWVNB-PBBVDAKRSA-N. The full InChI is InChI=1S/C26H24ClFN4O/c1-17-10-23(28)6-7-24(17)20-11-19(16-32-9-8-31(2)26(32)29)12-21(14-20)25(33)30-15-18-4-3-5-22(27)13-18/h3-14,29H,15-16H2,1-2H3,(H,30,33)/b29-26+.
What are the key properties of N-[(3-chlorophenyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?
N-[(3-chlorophenyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide has a molecular weight of 462.96 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide is sourced from PubChem (CID 155564728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).