1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile

C19H17F3N2O3 — CID 67341510

IUPAC1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCC1(C)OCC(Cn2c(-c3ccccc3)cc(C(F)(F)F)c(C#N)c2=O)O1
InChIInChI=1S/C19H17F3N2O3/c1-18(2)26-11-13(27-18)10-24-16(12-6-4-3-5-7-12)8-15(19(20,21)22)14(9-23)17(24)25/h3-8,13H,10-11H2,1-2H3
InChIKeyVQRLELPDQDHRRW-UHFFFAOYSA-N
MW378.35 g/mol
LogP3.56
Rot. Bonds3

About 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile

1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 67341510) has the molecular formula C19H17F3N2O3 and a molecular weight of 378.35 g/mol. Its IUPAC name is 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID67341510
Molecular FormulaC19H17F3N2O3
Molecular Weight378.35 g/mol
Exact Mass378.12
IUPAC Name1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCC1(C)OCC(Cn2c(-c3ccccc3)cc(C(F)(F)F)c(C#N)c2=O)O1
InChIInChI=1S/C19H17F3N2O3/c1-18(2)26-11-13(27-18)10-24-16(12-6-4-3-5-7-12)8-15(19(20,21)22)14(9-23)17(24)25/h3-8,13H,10-11H2,1-2H3
InChIKeyVQRLELPDQDHRRW-UHFFFAOYSA-N
XLogP3.56
TPSA64.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 67341510) is 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile is CC1(C)OCC(Cn2c(-c3ccccc3)cc(C(F)(F)F)c(C#N)c2=O)O1.
What is the InChIKey of 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is VQRLELPDQDHRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O3/c1-18(2)26-11-13(27-18)10-24-16(12-6-4-3-5-7-12)8-15(19(20,21)22)14(9-23)17(24)25/h3-8,13H,10-11H2,1-2H3.
What are the key properties of 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 378.35 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 67341510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).