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

C26H23Cl2FN4O — CID 155569468

IUPACN-[(3,5-dichlorophenyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide
SMILES[H]/N=c1\n(C)ccn1Cc1cc(C(=O)NCc2cc(Cl)cc(Cl)c2)cc(-c2ccc(F)cc2C)c1
InChIInChI=1S/C26H23Cl2FN4O/c1-16-7-23(29)3-4-24(16)19-8-18(15-33-6-5-32(2)26(33)30)9-20(12-19)25(34)31-14-17-10-21(27)13-22(28)11-17/h3-13,30H,14-15H2,1-2H3,(H,31,34)/b30-26+
InChIKeyMMZHNVVOIBRRPP-URGPHPNLSA-N
MW497.40 g/mol
LogP5.71
Rot. Bonds6

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

N-[(3,5-dichlorophenyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide (PubChem CID 155569468) has the molecular formula C26H23Cl2FN4O and a molecular weight of 497.40 g/mol. Its IUPAC name is N-[(3,5-dichlorophenyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[(3,5-dichlorophenyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide
PubChem CID155569468
Molecular FormulaC26H23Cl2FN4O
Molecular Weight497.40 g/mol
Exact Mass496.12
IUPAC NameN-[(3,5-dichlorophenyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide
SMILES[H]/N=c1\n(C)ccn1Cc1cc(C(=O)NCc2cc(Cl)cc(Cl)c2)cc(-c2ccc(F)cc2C)c1
InChIInChI=1S/C26H23Cl2FN4O/c1-16-7-23(29)3-4-24(16)19-8-18(15-33-6-5-32(2)26(33)30)9-20(12-19)25(34)31-14-17-10-21(27)13-22(28)11-17/h3-13,30H,14-15H2,1-2H3,(H,31,34)/b30-26+
InChIKeyMMZHNVVOIBRRPP-URGPHPNLSA-N
XLogP5.71
TPSA62.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.40
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dichlorophenyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?
The IUPAC name of N-[(3,5-dichlorophenyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide (CID 155569468) is N-[(3,5-dichlorophenyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide.
What is the SMILES notation for N-[(3,5-dichlorophenyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?
The canonical SMILES for N-[(3,5-dichlorophenyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide is [H]/N=c1\n(C)ccn1Cc1cc(C(=O)NCc2cc(Cl)cc(Cl)c2)cc(-c2ccc(F)cc2C)c1.
What is the InChIKey of N-[(3,5-dichlorophenyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?
The InChIKey is MMZHNVVOIBRRPP-URGPHPNLSA-N. The full InChI is InChI=1S/C26H23Cl2FN4O/c1-16-7-23(29)3-4-24(16)19-8-18(15-33-6-5-32(2)26(33)30)9-20(12-19)25(34)31-14-17-10-21(27)13-22(28)11-17/h3-13,30H,14-15H2,1-2H3,(H,31,34)/b30-26+.
What are the key properties of N-[(3,5-dichlorophenyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?
N-[(3,5-dichlorophenyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide has a molecular weight of 497.40 g/mol, XLogP of 5.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dichlorophenyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide is sourced from PubChem (CID 155569468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).