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

C27H26ClFN4O — CID 146456000

IUPACN-[(4-chloro-3-methylphenyl)methyl]-3-(4-fluoro-2-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(-c2ccc(F)cc2C)c1
InChIInChI=1S/C27H26ClFN4O/c1-17-11-23(29)5-6-24(17)21-12-20(16-33-9-8-32(3)27(33)30)13-22(14-21)26(34)31-15-19-4-7-25(28)18(2)10-19/h4-14,30H,15-16H2,1-3H3,(H,31,34)/b30-27+
InChIKeyIARSEIRVTAVNDY-KDJFERLWSA-N
MW476.98 g/mol
LogP5.36
Rot. Bonds6

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

N-[(4-chloro-3-methylphenyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide (PubChem CID 146456000) has the molecular formula C27H26ClFN4O and a molecular weight of 476.98 g/mol. Its IUPAC name is N-[(4-chloro-3-methylphenyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[(4-chloro-3-methylphenyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide
PubChem CID146456000
Molecular FormulaC27H26ClFN4O
Molecular Weight476.98 g/mol
Exact Mass476.18
IUPAC NameN-[(4-chloro-3-methylphenyl)methyl]-3-(4-fluoro-2-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(-c2ccc(F)cc2C)c1
InChIInChI=1S/C27H26ClFN4O/c1-17-11-23(29)5-6-24(17)21-12-20(16-33-9-8-32(3)27(33)30)13-22(14-21)26(34)31-15-19-4-7-25(28)18(2)10-19/h4-14,30H,15-16H2,1-3H3,(H,31,34)/b30-27+
InChIKeyIARSEIRVTAVNDY-KDJFERLWSA-N
XLogP5.36
TPSA62.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.98
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-methylphenyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?
The IUPAC name of N-[(4-chloro-3-methylphenyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide (CID 146456000) is N-[(4-chloro-3-methylphenyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide.
What is the SMILES notation for N-[(4-chloro-3-methylphenyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?
The canonical SMILES for N-[(4-chloro-3-methylphenyl)methyl]-3-(4-fluoro-2-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(-c2ccc(F)cc2C)c1.
What is the InChIKey of N-[(4-chloro-3-methylphenyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?
The InChIKey is IARSEIRVTAVNDY-KDJFERLWSA-N. The full InChI is InChI=1S/C27H26ClFN4O/c1-17-11-23(29)5-6-24(17)21-12-20(16-33-9-8-32(3)27(33)30)13-22(14-21)26(34)31-15-19-4-7-25(28)18(2)10-19/h4-14,30H,15-16H2,1-3H3,(H,31,34)/b30-27+.
What are the key properties of N-[(4-chloro-3-methylphenyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?
N-[(4-chloro-3-methylphenyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide has a molecular weight of 476.98 g/mol, XLogP of 5.36, 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-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide is sourced from PubChem (CID 146456000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).