N-[(4-chloro-3-methylphenyl)methyl]-3-(2,4-difluoro-6-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide

C27H25ClF2N4O — CID 146457786

About N-[(4-chloro-3-methylphenyl)methyl]-3-(2,4-difluoro-6-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide

N-[(4-chloro-3-methylphenyl)methyl]-3-(2,4-difluoro-6-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide (PubChem CID 146457786) has the molecular formula C27H25ClF2N4O and a molecular weight of 494.97 g/mol. Its IUPAC name is N-[(4-chloro-3-methylphenyl)methyl]-3-(2,4-difluoro-6-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide.

Molecular Properties

• Compound Name: N-[(4-chloro-3-methylphenyl)methyl]-3-(2,4-difluoro-6-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide
• PubChem CID: 146457786
• Molecular Formula: C27H25ClF2N4O
• Molecular Weight: 494.97 g/mol
• Exact Mass: 494.17
• IUPAC Name: N-[(4-chloro-3-methylphenyl)methyl]-3-(2,4-difluoro-6-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide
• SMILES: [H]/N=c1\n(C)ccn1Cc1cc(C(=O)NCc2ccc(Cl)c(C)c2)cc(-c2c(C)cc(F)cc2F)c1
• InChI: InChI=1S/C27H25ClF2N4O/c1-16-8-18(4-5-23(16)28)14-32-26(35)21-11-19(15-34-7-6-33(3)27(34)31)10-20(12-21)25-17(2)9-22(29)13-24(25)30/h4-13,31H,14-15H2,1-3H3,(H,32,35)/b31-27+
• InChIKey: CBNDBDPZYFJHRL-TVKQRKNISA-N
• XLogP: 5.50
• 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	494.97
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-methylphenyl)methyl]-3-(2,4-difluoro-6-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?

The IUPAC name of N-[(4-chloro-3-methylphenyl)methyl]-3-(2,4-difluoro-6-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide (CID 146457786) is N-[(4-chloro-3-methylphenyl)methyl]-3-(2,4-difluoro-6-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide.

What is the SMILES notation for N-[(4-chloro-3-methylphenyl)methyl]-3-(2,4-difluoro-6-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?

The canonical SMILES for N-[(4-chloro-3-methylphenyl)methyl]-3-(2,4-difluoro-6-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide is [H]/N=c1\n(C)ccn1Cc1cc(C(=O)NCc2ccc(Cl)c(C)c2)cc(-c2c(C)cc(F)cc2F)c1.

What is the InChIKey of N-[(4-chloro-3-methylphenyl)methyl]-3-(2,4-difluoro-6-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?

The InChIKey is CBNDBDPZYFJHRL-TVKQRKNISA-N. The full InChI is InChI=1S/C27H25ClF2N4O/c1-16-8-18(4-5-23(16)28)14-32-26(35)21-11-19(15-34-7-6-33(3)27(34)31)10-20(12-21)25-17(2)9-22(29)13-24(25)30/h4-13,31H,14-15H2,1-3H3,(H,32,35)/b31-27+.

What are the key properties of N-[(4-chloro-3-methylphenyl)methyl]-3-(2,4-difluoro-6-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?

N-[(4-chloro-3-methylphenyl)methyl]-3-(2,4-difluoro-6-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide has a molecular weight of 494.97 g/mol, XLogP of 5.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chloro-3-methylphenyl)methyl]-3-(2,4-difluoro-6-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide is sourced from PubChem (CID 146457786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).