1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one

C19H17F3N2O3 — CID 59098999

IUPAC1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one
SMILES[C-]#[N+]c1c(C(F)(F)F)cc(-c2ccccc2)n(CC2COC(C)(C)O2)c1=O
InChIInChI=1S/C19H17F3N2O3/c1-18(2)26-11-13(27-18)10-24-15(12-7-5-4-6-8-12)9-14(19(20,21)22)16(23-3)17(24)25/h4-9,13H,10-11H2,1-2H3
InChIKeyMAIBYCRCFVPZKD-UHFFFAOYSA-N
MW378.35 g/mol
LogP4.24
Rot. Bonds3

About 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one

1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one (PubChem CID 59098999) 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]-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one
PubChem CID59098999
Molecular FormulaC19H17F3N2O3
Molecular Weight378.35 g/mol
Exact Mass378.12
IUPAC Name1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one
SMILES[C-]#[N+]c1c(C(F)(F)F)cc(-c2ccccc2)n(CC2COC(C)(C)O2)c1=O
InChIInChI=1S/C19H17F3N2O3/c1-18(2)26-11-13(27-18)10-24-15(12-7-5-4-6-8-12)9-14(19(20,21)22)16(23-3)17(24)25/h4-9,13H,10-11H2,1-2H3
InChIKeyMAIBYCRCFVPZKD-UHFFFAOYSA-N
XLogP4.24
TPSA44.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one (CID 59098999) is 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one is [C-]#[N+]c1c(C(F)(F)F)cc(-c2ccccc2)n(CC2COC(C)(C)O2)c1=O.
What is the InChIKey of 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one?
The InChIKey is MAIBYCRCFVPZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O3/c1-18(2)26-11-13(27-18)10-24-15(12-7-5-4-6-8-12)9-14(19(20,21)22)16(23-3)17(24)25/h4-9,13H,10-11H2,1-2H3.
What are the key properties of 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one?
1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one has a molecular weight of 378.35 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 59098999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).