N-[(3,4-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)-N-(pyridin-4-ylmethyl)benzamide

C28H25FN2O3 — CID 26360827

IUPACN-[(3,4-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)-N-(pyridin-4-ylmethyl)benzamide
SMILESCOc1ccc(CN(Cc2ccncc2)C(=O)c2ccc(-c3cccc(F)c3)cc2)cc1OC
InChIInChI=1S/C28H25FN2O3/c1-33-26-11-6-21(16-27(26)34-2)19-31(18-20-12-14-30-15-13-20)28(32)23-9-7-22(8-10-23)24-4-3-5-25(29)17-24/h3-17H,18-19H2,1-2H3
InChIKeyVGYJFVALLYANJC-UHFFFAOYSA-N
MW456.52 g/mol
LogP5.75
Rot. Bonds8

About N-[(3,4-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)-N-(pyridin-4-ylmethyl)benzamide

N-[(3,4-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)-N-(pyridin-4-ylmethyl)benzamide (PubChem CID 26360827) has the molecular formula C28H25FN2O3 and a molecular weight of 456.52 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)-N-(pyridin-4-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)-N-(pyridin-4-ylmethyl)benzamide
PubChem CID26360827
Molecular FormulaC28H25FN2O3
Molecular Weight456.52 g/mol
Exact Mass456.18
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)-N-(pyridin-4-ylmethyl)benzamide
SMILESCOc1ccc(CN(Cc2ccncc2)C(=O)c2ccc(-c3cccc(F)c3)cc2)cc1OC
InChIInChI=1S/C28H25FN2O3/c1-33-26-11-6-21(16-27(26)34-2)19-31(18-20-12-14-30-15-13-20)28(32)23-9-7-22(8-10-23)24-4-3-5-25(29)17-24/h3-17H,18-19H2,1-2H3
InChIKeyVGYJFVALLYANJC-UHFFFAOYSA-N
XLogP5.75
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.52
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-2-fluoro-N-(pyridin-4-ylmethyl)benzamide
CID 42381836
N-[(3,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)benzamide
CID 42165859
N-ethyl-3,4-dimethoxy-N-(pyridin-4-ylmethyl)benzamide
CID 6470450
N-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-2,3-dimethoxy-N-(pyridin-4-ylmethyl)benzamide
CID 42273802
4-(2-amino-2-oxoethoxy)-N-ethyl-N-[(3-fluorophenyl)methyl]-3-methoxybenzamide
CID 47011435
2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide
CID 8509816
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1-(4-phenylphenyl)methanamine
CID 16555071
N-[[(5S)-3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-fluoro-N-[(3-fluorophenyl)methyl]benzamide
CID 93307709
3-(3,4-dimethoxyphenyl)-N-ethyl-N-(pyridin-4-ylmethyl)-5-(tetrazol-1-yl)benzamide
CID 26347123
4-(3-methoxyphenyl)-N-methyl-N-(2-pyridin-4-ylethyl)benzamide
CID 77093047
N-[(3,4-dimethoxyphenyl)methyl]-N-methylpyridin-4-amine
CID 154730251
N-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]-4-methoxy-3-(methylsulfamoyl)benzamide
CID 55992810

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)-N-(pyridin-4-ylmethyl)benzamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)-N-(pyridin-4-ylmethyl)benzamide (CID 26360827) is N-[(3,4-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)-N-(pyridin-4-ylmethyl)benzamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)-N-(pyridin-4-ylmethyl)benzamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)-N-(pyridin-4-ylmethyl)benzamide is COc1ccc(CN(Cc2ccncc2)C(=O)c2ccc(-c3cccc(F)c3)cc2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)-N-(pyridin-4-ylmethyl)benzamide?
The InChIKey is VGYJFVALLYANJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN2O3/c1-33-26-11-6-21(16-27(26)34-2)19-31(18-20-12-14-30-15-13-20)28(32)23-9-7-22(8-10-23)24-4-3-5-25(29)17-24/h3-17H,18-19H2,1-2H3.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)-N-(pyridin-4-ylmethyl)benzamide?
N-[(3,4-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)-N-(pyridin-4-ylmethyl)benzamide has a molecular weight of 456.52 g/mol, XLogP of 5.75, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)-N-(pyridin-4-ylmethyl)benzamide is sourced from PubChem (CID 26360827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).