3,5-dimethoxy-N-[N'-(pyridin-2-ylmethyl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]benzamide

C23H21F3N4O3 — CID 50818366

IUPAC3,5-dimethoxy-N-[N'-(pyridin-2-ylmethyl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]benzamide
SMILESCOc1cc(OC)cc(C(=O)N/C(=N\Cc2ccccn2)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C23H21F3N4O3/c1-32-19-10-15(11-20(13-19)33-2)21(31)30-22(28-14-18-7-3-4-9-27-18)29-17-8-5-6-16(12-17)23(24,25)26/h3-13H,14H2,1-2H3,(H2,28,29,30,31)
InChIKeyLXLVTWCFNIJZTF-UHFFFAOYSA-N
MW458.44 g/mol
LogP4.52
Rot. Bonds6

About 3,5-dimethoxy-N-[N'-(pyridin-2-ylmethyl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]benzamide

3,5-dimethoxy-N-[N'-(pyridin-2-ylmethyl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]benzamide (PubChem CID 50818366) has the molecular formula C23H21F3N4O3 and a molecular weight of 458.44 g/mol. Its IUPAC name is 3,5-dimethoxy-N-[N'-(pyridin-2-ylmethyl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]benzamide.

Molecular Properties

Compound Name3,5-dimethoxy-N-[N'-(pyridin-2-ylmethyl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]benzamide
PubChem CID50818366
Molecular FormulaC23H21F3N4O3
Molecular Weight458.44 g/mol
Exact Mass458.16
IUPAC Name3,5-dimethoxy-N-[N'-(pyridin-2-ylmethyl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]benzamide
SMILESCOc1cc(OC)cc(C(=O)N/C(=N\Cc2ccccn2)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C23H21F3N4O3/c1-32-19-10-15(11-20(13-19)33-2)21(31)30-22(28-14-18-7-3-4-9-27-18)29-17-8-5-6-16(12-17)23(24,25)26/h3-13H,14H2,1-2H3,(H2,28,29,30,31)
InChIKeyLXLVTWCFNIJZTF-UHFFFAOYSA-N
XLogP4.52
TPSA84.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[N-(4-bromophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide
CID 50818035
3-methoxy-N-[N-phenyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]benzamide
CID 50818075
methyl 3-[[N-benzoyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]benzoate
CID 50818417
N-[N-(4-ethylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-3-methoxybenzamide
CID 50818276
4-ethyl-N-[N-(3-fluorophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]benzamide
CID 50818421
N-[N-(3,5-dimethoxyphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide
CID 46297972
3,4-dimethyl-N-[N'-(pyridin-4-ylmethyl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]benzamide
CID 46297959
5-methoxy-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 69054016
N-[N-(3-bromophenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide
CID 50817632
N-[N-(4-bromophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-3-methylbenzamide
CID 50817965
1-(3,5-dimethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 971869
1-(pyridin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 2897923

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-N-[N'-(pyridin-2-ylmethyl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]benzamide?
The IUPAC name of 3,5-dimethoxy-N-[N'-(pyridin-2-ylmethyl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]benzamide (CID 50818366) is 3,5-dimethoxy-N-[N'-(pyridin-2-ylmethyl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]benzamide.
What is the SMILES notation for 3,5-dimethoxy-N-[N'-(pyridin-2-ylmethyl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]benzamide?
The canonical SMILES for 3,5-dimethoxy-N-[N'-(pyridin-2-ylmethyl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]benzamide is COc1cc(OC)cc(C(=O)N/C(=N\Cc2ccccn2)Nc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 3,5-dimethoxy-N-[N'-(pyridin-2-ylmethyl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]benzamide?
The InChIKey is LXLVTWCFNIJZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O3/c1-32-19-10-15(11-20(13-19)33-2)21(31)30-22(28-14-18-7-3-4-9-27-18)29-17-8-5-6-16(12-17)23(24,25)26/h3-13H,14H2,1-2H3,(H2,28,29,30,31).
What are the key properties of 3,5-dimethoxy-N-[N'-(pyridin-2-ylmethyl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]benzamide?
3,5-dimethoxy-N-[N'-(pyridin-2-ylmethyl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]benzamide has a molecular weight of 458.44 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-N-[N'-(pyridin-2-ylmethyl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]benzamide is sourced from PubChem (CID 50818366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).