1-[(2,4-dimethylphenyl)methyl]-6-[4-[4-(1,3-dioxoisoindol-2-yl)phenoxy]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile

C36H24F3N3O4 — CID 11592554

IUPAC1-[(2,4-dimethylphenyl)methyl]-6-[4-[4-(1,3-dioxoisoindol-2-yl)phenoxy]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1ccc(Cn2c(-c3ccc(Oc4ccc(N5C(=O)c6ccccc6C5=O)cc4)cc3)cc(C(F)(F)F)c(C#N)c2=O)c(C)c1
InChIInChI=1S/C36H24F3N3O4/c1-21-7-8-24(22(2)17-21)20-41-32(18-31(36(37,38)39)30(19-40)33(41)43)23-9-13-26(14-10-23)46-27-15-11-25(12-16-27)42-34(44)28-5-3-4-6-29(28)35(42)45/h3-18H,20H2,1-2H3
InChIKeyYVMGKPUOQACJTM-UHFFFAOYSA-N
MW619.60 g/mol
LogP7.66
Rot. Bonds6

About 1-[(2,4-dimethylphenyl)methyl]-6-[4-[4-(1,3-dioxoisoindol-2-yl)phenoxy]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile

1-[(2,4-dimethylphenyl)methyl]-6-[4-[4-(1,3-dioxoisoindol-2-yl)phenoxy]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 11592554) has the molecular formula C36H24F3N3O4 and a molecular weight of 619.60 g/mol. Its IUPAC name is 1-[(2,4-dimethylphenyl)methyl]-6-[4-[4-(1,3-dioxoisoindol-2-yl)phenoxy]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[(2,4-dimethylphenyl)methyl]-6-[4-[4-(1,3-dioxoisoindol-2-yl)phenoxy]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID11592554
Molecular FormulaC36H24F3N3O4
Molecular Weight619.60 g/mol
Exact Mass619.17
IUPAC Name1-[(2,4-dimethylphenyl)methyl]-6-[4-[4-(1,3-dioxoisoindol-2-yl)phenoxy]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1ccc(Cn2c(-c3ccc(Oc4ccc(N5C(=O)c6ccccc6C5=O)cc4)cc3)cc(C(F)(F)F)c(C#N)c2=O)c(C)c1
InChIInChI=1S/C36H24F3N3O4/c1-21-7-8-24(22(2)17-21)20-41-32(18-31(36(37,38)39)30(19-40)33(41)43)23-9-13-26(14-10-23)46-27-15-11-25(12-16-27)42-34(44)28-5-3-4-6-29(28)35(42)45/h3-18H,20H2,1-2H3
InChIKeyYVMGKPUOQACJTM-UHFFFAOYSA-N
XLogP7.66
TPSA92.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.60
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethylphenyl)methyl]-6-[4-[4-(1,3-dioxoisoindol-2-yl)phenoxy]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 1-[(2,4-dimethylphenyl)methyl]-6-[4-[4-(1,3-dioxoisoindol-2-yl)phenoxy]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 11592554) is 1-[(2,4-dimethylphenyl)methyl]-6-[4-[4-(1,3-dioxoisoindol-2-yl)phenoxy]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 1-[(2,4-dimethylphenyl)methyl]-6-[4-[4-(1,3-dioxoisoindol-2-yl)phenoxy]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 1-[(2,4-dimethylphenyl)methyl]-6-[4-[4-(1,3-dioxoisoindol-2-yl)phenoxy]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is Cc1ccc(Cn2c(-c3ccc(Oc4ccc(N5C(=O)c6ccccc6C5=O)cc4)cc3)cc(C(F)(F)F)c(C#N)c2=O)c(C)c1.
What is the InChIKey of 1-[(2,4-dimethylphenyl)methyl]-6-[4-[4-(1,3-dioxoisoindol-2-yl)phenoxy]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is YVMGKPUOQACJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24F3N3O4/c1-21-7-8-24(22(2)17-21)20-41-32(18-31(36(37,38)39)30(19-40)33(41)43)23-9-13-26(14-10-23)46-27-15-11-25(12-16-27)42-34(44)28-5-3-4-6-29(28)35(42)45/h3-18H,20H2,1-2H3.
What are the key properties of 1-[(2,4-dimethylphenyl)methyl]-6-[4-[4-(1,3-dioxoisoindol-2-yl)phenoxy]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
1-[(2,4-dimethylphenyl)methyl]-6-[4-[4-(1,3-dioxoisoindol-2-yl)phenoxy]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 619.60 g/mol, XLogP of 7.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethylphenyl)methyl]-6-[4-[4-(1,3-dioxoisoindol-2-yl)phenoxy]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 11592554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).