methyl 4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]benzoate

C24H19F3N2O3 — CID 67338946

IUPACmethyl 4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(C(F)(F)F)c(C#N)c(=O)n2Cc2ccc(C)cc2C)cc1
InChIInChI=1S/C24H19F3N2O3/c1-14-4-5-18(15(2)10-14)13-29-21(16-6-8-17(9-7-16)23(31)32-3)11-20(24(25,26)27)19(12-28)22(29)30/h4-11H,13H2,1-3H3
InChIKeyZWMMVWQQVYTPAX-UHFFFAOYSA-N
MW440.42 g/mol
LogP4.86
Rot. Bonds4

About methyl 4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]benzoate

methyl 4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]benzoate (PubChem CID 67338946) has the molecular formula C24H19F3N2O3 and a molecular weight of 440.42 g/mol. Its IUPAC name is methyl 4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]benzoate
PubChem CID67338946
Molecular FormulaC24H19F3N2O3
Molecular Weight440.42 g/mol
Exact Mass440.13
IUPAC Namemethyl 4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(C(F)(F)F)c(C#N)c(=O)n2Cc2ccc(C)cc2C)cc1
InChIInChI=1S/C24H19F3N2O3/c1-14-4-5-18(15(2)10-14)13-29-21(16-6-8-17(9-7-16)23(31)32-3)11-20(24(25,26)27)19(12-28)22(29)30/h4-11H,13H2,1-3H3
InChIKeyZWMMVWQQVYTPAX-UHFFFAOYSA-N
XLogP4.86
TPSA72.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.42
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]benzoate with MolForge

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Related Compounds

1-[(2,4-dimethylphenyl)methyl]-6-(4-methylphenyl)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 67340602
6-(4-chlorophenyl)-1-[(2,4-dimethylphenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 10287813
4-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]-N-ethylbenzamide
CID 59726677
1-[(2,4-dimethylphenyl)methyl]-2-oxo-6-[4-(4-phenylphenoxy)phenyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 67339496
(E)-3-[4-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]phenyl]prop-2-enoic acid
CID 69237268
1-[(2,4-dimethylphenyl)methyl]-6-[4-(4-hydroxy-3-methylphenoxy)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 67338790
3-[[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-methoxymethyl]benzamide
CID 91602465
N-benzyl-3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]benzamide
CID 11570766
methyl (2R)-2-[[3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]benzoyl]amino]-3-methylbutanoate
CID 11570926
3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-N-[(1S)-1-phenylethyl]benzamide
CID 11621475
methyl 3-cyano-1-[(2,4-dimethylphenyl)methyl]-6-(3-methylphenyl)-2-oxopyridine-4-carboxylate
CID 67339890
1-[(2,4-dimethylphenyl)methyl]-2-oxo-4-(1,1,2,2,2-pentafluoroethyl)-6-(4-phenoxyphenyl)pyridine-3-carbonitrile
CID 87361857

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]benzoate?
The IUPAC name of methyl 4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]benzoate (CID 67338946) is methyl 4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]benzoate.
What is the SMILES notation for methyl 4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]benzoate?
The canonical SMILES for methyl 4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]benzoate is COC(=O)c1ccc(-c2cc(C(F)(F)F)c(C#N)c(=O)n2Cc2ccc(C)cc2C)cc1.
What is the InChIKey of methyl 4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]benzoate?
The InChIKey is ZWMMVWQQVYTPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N2O3/c1-14-4-5-18(15(2)10-14)13-29-21(16-6-8-17(9-7-16)23(31)32-3)11-20(24(25,26)27)19(12-28)22(29)30/h4-11H,13H2,1-3H3.
What are the key properties of methyl 4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]benzoate?
methyl 4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]benzoate has a molecular weight of 440.42 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]benzoate is sourced from PubChem (CID 67338946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).