1-[3-(2-methylimidazol-1-yl)propyl]-3-(trifluoromethyl)pyridin-2-one

C13H14F3N3O — CID 72854746

IUPAC1-[3-(2-methylimidazol-1-yl)propyl]-3-(trifluoromethyl)pyridin-2-one
SMILESCc1nccn1CCCn1cccc(C(F)(F)F)c1=O
InChIInChI=1S/C13H14F3N3O/c1-10-17-5-9-18(10)7-3-8-19-6-2-4-11(12(19)20)13(14,15)16/h2,4-6,9H,3,7-8H2,1H3
InChIKeyILYOSURGZDVJCN-UHFFFAOYSA-N
MW285.27 g/mol
LogP2.46
Rot. Bonds4

About 1-[3-(2-methylimidazol-1-yl)propyl]-3-(trifluoromethyl)pyridin-2-one

1-[3-(2-methylimidazol-1-yl)propyl]-3-(trifluoromethyl)pyridin-2-one (PubChem CID 72854746) has the molecular formula C13H14F3N3O and a molecular weight of 285.27 g/mol. Its IUPAC name is 1-[3-(2-methylimidazol-1-yl)propyl]-3-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[3-(2-methylimidazol-1-yl)propyl]-3-(trifluoromethyl)pyridin-2-one
PubChem CID72854746
Molecular FormulaC13H14F3N3O
Molecular Weight285.27 g/mol
Exact Mass285.11
IUPAC Name1-[3-(2-methylimidazol-1-yl)propyl]-3-(trifluoromethyl)pyridin-2-one
SMILESCc1nccn1CCCn1cccc(C(F)(F)F)c1=O
InChIInChI=1S/C13H14F3N3O/c1-10-17-5-9-18(10)7-3-8-19-6-2-4-11(12(19)20)13(14,15)16/h2,4-6,9H,3,7-8H2,1H3
InChIKeyILYOSURGZDVJCN-UHFFFAOYSA-N
XLogP2.46
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methylimidazol-1-yl)propyl]-3-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[3-(2-methylimidazol-1-yl)propyl]-3-(trifluoromethyl)pyridin-2-one (CID 72854746) is 1-[3-(2-methylimidazol-1-yl)propyl]-3-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[3-(2-methylimidazol-1-yl)propyl]-3-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[3-(2-methylimidazol-1-yl)propyl]-3-(trifluoromethyl)pyridin-2-one is Cc1nccn1CCCn1cccc(C(F)(F)F)c1=O.
What is the InChIKey of 1-[3-(2-methylimidazol-1-yl)propyl]-3-(trifluoromethyl)pyridin-2-one?
The InChIKey is ILYOSURGZDVJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O/c1-10-17-5-9-18(10)7-3-8-19-6-2-4-11(12(19)20)13(14,15)16/h2,4-6,9H,3,7-8H2,1H3.
What are the key properties of 1-[3-(2-methylimidazol-1-yl)propyl]-3-(trifluoromethyl)pyridin-2-one?
1-[3-(2-methylimidazol-1-yl)propyl]-3-(trifluoromethyl)pyridin-2-one has a molecular weight of 285.27 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methylimidazol-1-yl)propyl]-3-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 72854746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).