1-N-benzyl-4-chloro-6-fluoro-3-N-(2-methylphenyl)benzene-1,3-dicarboxamide

C22H18ClFN2O2 — CID 171345378

IUPAC1-N-benzyl-4-chloro-6-fluoro-3-N-(2-methylphenyl)benzene-1,3-dicarboxamide
SMILESCc1ccccc1NC(=O)c1cc(C(=O)NCc2ccccc2)c(F)cc1Cl
InChIInChI=1S/C22H18ClFN2O2/c1-14-7-5-6-10-20(14)26-22(28)16-11-17(19(24)12-18(16)23)21(27)25-13-15-8-3-2-4-9-15/h2-12H,13H2,1H3,(H,25,27)(H,26,28)
InChIKeyITITYHGGDRTQCQ-UHFFFAOYSA-N
MW396.85 g/mol
LogP4.97
Rot. Bonds5

About 1-N-benzyl-4-chloro-6-fluoro-3-N-(2-methylphenyl)benzene-1,3-dicarboxamide

1-N-benzyl-4-chloro-6-fluoro-3-N-(2-methylphenyl)benzene-1,3-dicarboxamide (PubChem CID 171345378) has the molecular formula C22H18ClFN2O2 and a molecular weight of 396.85 g/mol. Its IUPAC name is 1-N-benzyl-4-chloro-6-fluoro-3-N-(2-methylphenyl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-benzyl-4-chloro-6-fluoro-3-N-(2-methylphenyl)benzene-1,3-dicarboxamide
PubChem CID171345378
Molecular FormulaC22H18ClFN2O2
Molecular Weight396.85 g/mol
Exact Mass396.10
IUPAC Name1-N-benzyl-4-chloro-6-fluoro-3-N-(2-methylphenyl)benzene-1,3-dicarboxamide
SMILESCc1ccccc1NC(=O)c1cc(C(=O)NCc2ccccc2)c(F)cc1Cl
InChIInChI=1S/C22H18ClFN2O2/c1-14-7-5-6-10-20(14)26-22(28)16-11-17(19(24)12-18(16)23)21(27)25-13-15-8-3-2-4-9-15/h2-12H,13H2,1H3,(H,25,27)(H,26,28)
InChIKeyITITYHGGDRTQCQ-UHFFFAOYSA-N
XLogP4.97
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.85
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-2-fluoro-5-[(2-methylphenyl)carbamoyl]benzoic acid
CID 171463767
N-[2-(benzylcarbamoyl)-4-chlorophenyl]-2,4-dichlorobenzamide
CID 2192424
N-benzyl-2-(2-methylanilino)benzamide
CID 23737672
N-[(4-chlorophenyl)methyl]-2-fluoro-3-methylbenzamide
CID 80718402
2-N-[(4-chlorophenyl)methyl]-4-N-(2-methylphenyl)pyridine-2,4-dicarboxamide
CID 109086762
N-benzyl-2-[(4-fluorobenzoyl)amino]benzamide
CID 895615
2-chloro-4,5-difluoro-N-[[2-(hydroxymethyl)phenyl]methyl]benzamide
CID 110909050
N-[2-(benzylcarbamoyl)phenyl]-2-chloro-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 46778797
4-N-(2-methylphenyl)-1-N-[(3-methylphenyl)methyl]benzene-1,4-dicarboxamide
CID 109046884
N-[(3-aminophenyl)methyl]-4-chloro-2,5-difluorobenzamide
CID 82783098
methyl 4-[[(2-chloro-4,5-difluorobenzoyl)amino]methyl]benzoate
CID 4810749
3-N-benzyl-5-N-(4-chloro-2-methylphenyl)pyridine-3,5-dicarboxamide
CID 109105042

Frequently Asked Questions

What is the IUPAC name of 1-N-benzyl-4-chloro-6-fluoro-3-N-(2-methylphenyl)benzene-1,3-dicarboxamide?
The IUPAC name of 1-N-benzyl-4-chloro-6-fluoro-3-N-(2-methylphenyl)benzene-1,3-dicarboxamide (CID 171345378) is 1-N-benzyl-4-chloro-6-fluoro-3-N-(2-methylphenyl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-benzyl-4-chloro-6-fluoro-3-N-(2-methylphenyl)benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-benzyl-4-chloro-6-fluoro-3-N-(2-methylphenyl)benzene-1,3-dicarboxamide is Cc1ccccc1NC(=O)c1cc(C(=O)NCc2ccccc2)c(F)cc1Cl.
What is the InChIKey of 1-N-benzyl-4-chloro-6-fluoro-3-N-(2-methylphenyl)benzene-1,3-dicarboxamide?
The InChIKey is ITITYHGGDRTQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN2O2/c1-14-7-5-6-10-20(14)26-22(28)16-11-17(19(24)12-18(16)23)21(27)25-13-15-8-3-2-4-9-15/h2-12H,13H2,1H3,(H,25,27)(H,26,28).
What are the key properties of 1-N-benzyl-4-chloro-6-fluoro-3-N-(2-methylphenyl)benzene-1,3-dicarboxamide?
1-N-benzyl-4-chloro-6-fluoro-3-N-(2-methylphenyl)benzene-1,3-dicarboxamide has a molecular weight of 396.85 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-benzyl-4-chloro-6-fluoro-3-N-(2-methylphenyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 171345378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).