3-(2-cyanophenyl)-5-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide

C27H22N4O — CID 45136905

IUPAC3-(2-cyanophenyl)-5-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide
SMILESCc1ccc(-c2cc(C(=O)NCc3ccc(C)nc3)cc(-c3ccccc3C#N)c2)nc1
InChIInChI=1S/C27H22N4O/c1-18-7-10-26(30-15-18)23-11-22(25-6-4-3-5-21(25)14-28)12-24(13-23)27(32)31-17-20-9-8-19(2)29-16-20/h3-13,15-16H,17H2,1-2H3,(H,31,32)
InChIKeyHFJFBNQDDMVCDR-UHFFFAOYSA-N
MW418.50 g/mol
LogP5.23
Rot. Bonds5

About 3-(2-cyanophenyl)-5-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide

3-(2-cyanophenyl)-5-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide (PubChem CID 45136905) has the molecular formula C27H22N4O and a molecular weight of 418.50 g/mol. Its IUPAC name is 3-(2-cyanophenyl)-5-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide.

Molecular Properties

Compound Name3-(2-cyanophenyl)-5-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide
PubChem CID45136905
Molecular FormulaC27H22N4O
Molecular Weight418.50 g/mol
Exact Mass418.18
IUPAC Name3-(2-cyanophenyl)-5-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide
SMILESCc1ccc(-c2cc(C(=O)NCc3ccc(C)nc3)cc(-c3ccccc3C#N)c2)nc1
InChIInChI=1S/C27H22N4O/c1-18-7-10-26(30-15-18)23-11-22(25-6-4-3-5-21(25)14-28)12-24(13-23)27(32)31-17-20-9-8-19(2)29-16-20/h3-13,15-16H,17H2,1-2H3,(H,31,32)
InChIKeyHFJFBNQDDMVCDR-UHFFFAOYSA-N
XLogP5.23
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.50
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-hydroxyphenyl)-5-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide
CID 143959971
3-(2-cyanophenyl)-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;3-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;3-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-[2-(trifluoromethyl)phenyl]benzamide
CID 161025112
3-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-pyridin-4-ylbenzamide
CID 45136907
3-(2-cyano-4-methylphenyl)-5-(2-methoxyethoxy)-N-[(6-methyl-3-pyridinyl)methyl]benzamide
CID 58188268
3-(2-cyano-4-methylphenyl)-5-[dihydroxy(pyrrolidin-1-yl)-λ4-sulfanyl]-N-[(6-methyl-3-pyridinyl)methyl]benzamide
CID 58188215
3-[hydroxy(phenyl)methyl]-5-(5-methyl-2-pyridinyl)-N-[2-(6-methyl-3-pyridinyl)ethyl]benzamide
CID 67523209
3-(2-cyano-4-methylphenyl)-5-(4-hydroxypyrrolidin-3-yl)oxy-N-[(6-methyl-3-pyridinyl)methyl]benzamide;ethane
CID 143859792
3-(4-cyano-3-pyridinyl)-N-[(2S)-1-hydroxypropan-2-yl]-5-(5-methyl-2-pyridinyl)benzamide
CID 45138550
3-(4-cyano-3-pyridinyl)-N-(1-hydroxypropan-2-yl)-5-(5-methyl-2-pyridinyl)benzamide
CID 75096326
3-N,3-N-dimethyl-5-(4-methylphenyl)-1-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,3-dicarboxamide
CID 58188040
3-bromo-N-[(6-methyl-3-pyridinyl)methyl]-5-methylsulfonylbenzamide;3-bromo-5-methylsulfonylbenzoic acid;methyl 3-bromo-5-methylsulfonylbenzoate;3-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-methylsulfonylbenzamide
CID 157256433
N-[(6-chloro-3-pyridinyl)methyl]-3-(2-cyanophenyl)-5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)benzamide
CID 42632939

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyanophenyl)-5-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide?
The IUPAC name of 3-(2-cyanophenyl)-5-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide (CID 45136905) is 3-(2-cyanophenyl)-5-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide.
What is the SMILES notation for 3-(2-cyanophenyl)-5-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide?
The canonical SMILES for 3-(2-cyanophenyl)-5-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide is Cc1ccc(-c2cc(C(=O)NCc3ccc(C)nc3)cc(-c3ccccc3C#N)c2)nc1.
What is the InChIKey of 3-(2-cyanophenyl)-5-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide?
The InChIKey is HFJFBNQDDMVCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O/c1-18-7-10-26(30-15-18)23-11-22(25-6-4-3-5-21(25)14-28)12-24(13-23)27(32)31-17-20-9-8-19(2)29-16-20/h3-13,15-16H,17H2,1-2H3,(H,31,32).
What are the key properties of 3-(2-cyanophenyl)-5-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide?
3-(2-cyanophenyl)-5-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide has a molecular weight of 418.50 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyanophenyl)-5-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide is sourced from PubChem (CID 45136905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).