4-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]-N-ethylbenzamide

C31H26F3N3O2 — CID 59726677

IUPAC4-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(-c2cccc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(C)cc3C)c2)cc1
InChIInChI=1S/C31H26F3N3O2/c1-4-36-29(38)22-12-10-21(11-13-22)23-6-5-7-24(15-23)28-16-27(31(32,33)34)26(17-35)30(39)37(28)18-25-9-8-19(2)14-20(25)3/h5-16H,4,18H2,1-3H3,(H,36,38)
InChIKeyQJSPFCGMCKEMDN-UHFFFAOYSA-N
MW529.56 g/mol
LogP6.49
Rot. Bonds6

About 4-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]-N-ethylbenzamide

4-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]-N-ethylbenzamide (PubChem CID 59726677) has the molecular formula C31H26F3N3O2 and a molecular weight of 529.56 g/mol. Its IUPAC name is 4-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]-N-ethylbenzamide.

Molecular Properties

Compound Name4-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]-N-ethylbenzamide
PubChem CID59726677
Molecular FormulaC31H26F3N3O2
Molecular Weight529.56 g/mol
Exact Mass529.20
IUPAC Name4-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(-c2cccc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(C)cc3C)c2)cc1
InChIInChI=1S/C31H26F3N3O2/c1-4-36-29(38)22-12-10-21(11-13-22)23-6-5-7-24(15-23)28-16-27(31(32,33)34)26(17-35)30(39)37(28)18-25-9-8-19(2)14-20(25)3/h5-16H,4,18H2,1-3H3,(H,36,38)
InChIKeyQJSPFCGMCKEMDN-UHFFFAOYSA-N
XLogP6.49
TPSA74.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.56
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]-N-ethylbenzamide?
The IUPAC name of 4-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]-N-ethylbenzamide (CID 59726677) is 4-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]-N-ethylbenzamide.
What is the SMILES notation for 4-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]-N-ethylbenzamide?
The canonical SMILES for 4-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]-N-ethylbenzamide is CCNC(=O)c1ccc(-c2cccc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(C)cc3C)c2)cc1.
What is the InChIKey of 4-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]-N-ethylbenzamide?
The InChIKey is QJSPFCGMCKEMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F3N3O2/c1-4-36-29(38)22-12-10-21(11-13-22)23-6-5-7-24(15-23)28-16-27(31(32,33)34)26(17-35)30(39)37(28)18-25-9-8-19(2)14-20(25)3/h5-16H,4,18H2,1-3H3,(H,36,38).
What are the key properties of 4-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]-N-ethylbenzamide?
4-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]-N-ethylbenzamide has a molecular weight of 529.56 g/mol, XLogP of 6.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]-N-ethylbenzamide is sourced from PubChem (CID 59726677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).