3,4-dimethyl-N-[N'-(pyridin-4-ylmethyl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]benzamide

C23H21F3N4O — CID 46297959

IUPAC3,4-dimethyl-N-[N'-(pyridin-4-ylmethyl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]benzamide
SMILESCc1ccc(C(=O)N/C(=N\Cc2ccncc2)Nc2cccc(C(F)(F)F)c2)cc1C
InChIInChI=1S/C23H21F3N4O/c1-15-6-7-18(12-16(15)2)21(31)30-22(28-14-17-8-10-27-11-9-17)29-20-5-3-4-19(13-20)23(24,25)26/h3-13H,14H2,1-2H3,(H2,28,29,30,31)
InChIKeyUUNKLCAYMAGIDI-UHFFFAOYSA-N
MW426.44 g/mol
LogP5.12
Rot. Bonds4

About 3,4-dimethyl-N-[N'-(pyridin-4-ylmethyl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]benzamide

3,4-dimethyl-N-[N'-(pyridin-4-ylmethyl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]benzamide (PubChem CID 46297959) has the molecular formula C23H21F3N4O and a molecular weight of 426.44 g/mol. Its IUPAC name is 3,4-dimethyl-N-[N'-(pyridin-4-ylmethyl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]benzamide.

Molecular Properties

Compound Name3,4-dimethyl-N-[N'-(pyridin-4-ylmethyl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]benzamide
PubChem CID46297959
Molecular FormulaC23H21F3N4O
Molecular Weight426.44 g/mol
Exact Mass426.17
IUPAC Name3,4-dimethyl-N-[N'-(pyridin-4-ylmethyl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]benzamide
SMILESCc1ccc(C(=O)N/C(=N\Cc2ccncc2)Nc2cccc(C(F)(F)F)c2)cc1C
InChIInChI=1S/C23H21F3N4O/c1-15-6-7-18(12-16(15)2)21(31)30-22(28-14-17-8-10-27-11-9-17)29-20-5-3-4-19(13-20)23(24,25)26/h3-13H,14H2,1-2H3,(H2,28,29,30,31)
InChIKeyUUNKLCAYMAGIDI-UHFFFAOYSA-N
XLogP5.12
TPSA66.38 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.44
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3,4-dimethyl-N-[N-(3-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818501
N-[N-(3-ethylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3,4-dimethylbenzamide
CID 50818472
N-[N-(2-methoxyphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,4-dimethylbenzamide
CID 50771276
3-acetamido-N-[N-(3-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50773150
3,4-difluoro-N-[N-(3-fluorophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50773467
3,4-difluoro-N-[N-phenyl-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50771443
3-fluoro-N-[N-(4-methoxyphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-4-methylbenzamide
CID 50771285
2-chloro-N-[N-(3,4-dimethylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50773335
3-methyl-N-[N-(3-propan-2-ylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50773147
4-tert-butyl-N-[N-(4-fluorophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50771217
N-[N-(3-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 50771496
3-chloro-N-[N-(4-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50771274

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-[N'-(pyridin-4-ylmethyl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]benzamide?
The IUPAC name of 3,4-dimethyl-N-[N'-(pyridin-4-ylmethyl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]benzamide (CID 46297959) is 3,4-dimethyl-N-[N'-(pyridin-4-ylmethyl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]benzamide.
What is the SMILES notation for 3,4-dimethyl-N-[N'-(pyridin-4-ylmethyl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]benzamide?
The canonical SMILES for 3,4-dimethyl-N-[N'-(pyridin-4-ylmethyl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]benzamide is Cc1ccc(C(=O)N/C(=N\Cc2ccncc2)Nc2cccc(C(F)(F)F)c2)cc1C.
What is the InChIKey of 3,4-dimethyl-N-[N'-(pyridin-4-ylmethyl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]benzamide?
The InChIKey is UUNKLCAYMAGIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O/c1-15-6-7-18(12-16(15)2)21(31)30-22(28-14-17-8-10-27-11-9-17)29-20-5-3-4-19(13-20)23(24,25)26/h3-13H,14H2,1-2H3,(H2,28,29,30,31).
What are the key properties of 3,4-dimethyl-N-[N'-(pyridin-4-ylmethyl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]benzamide?
3,4-dimethyl-N-[N'-(pyridin-4-ylmethyl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]benzamide has a molecular weight of 426.44 g/mol, XLogP of 5.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-[N'-(pyridin-4-ylmethyl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]benzamide is sourced from PubChem (CID 46297959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).