5-[3-(azetidin-1-yl)propyl]-1-methyl-4-(trifluoromethyl)pyridin-2-one

C13H17F3N2O — CID 171826126

IUPAC5-[3-(azetidin-1-yl)propyl]-1-methyl-4-(trifluoromethyl)pyridin-2-one
SMILESCn1cc(CCCN2CCC2)c(C(F)(F)F)cc1=O
InChIInChI=1S/C13H17F3N2O/c1-17-9-10(4-2-5-18-6-3-7-18)11(8-12(17)19)13(14,15)16/h8-9H,2-7H2,1H3
InChIKeySGECFTXHCDHVAQ-UHFFFAOYSA-N
MW274.29 g/mol
LogP2.04
Rot. Bonds4

About 5-[3-(azetidin-1-yl)propyl]-1-methyl-4-(trifluoromethyl)pyridin-2-one

5-[3-(azetidin-1-yl)propyl]-1-methyl-4-(trifluoromethyl)pyridin-2-one (PubChem CID 171826126) has the molecular formula C13H17F3N2O and a molecular weight of 274.29 g/mol. Its IUPAC name is 5-[3-(azetidin-1-yl)propyl]-1-methyl-4-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name5-[3-(azetidin-1-yl)propyl]-1-methyl-4-(trifluoromethyl)pyridin-2-one
PubChem CID171826126
Molecular FormulaC13H17F3N2O
Molecular Weight274.29 g/mol
Exact Mass274.13
IUPAC Name5-[3-(azetidin-1-yl)propyl]-1-methyl-4-(trifluoromethyl)pyridin-2-one
SMILESCn1cc(CCCN2CCC2)c(C(F)(F)F)cc1=O
InChIInChI=1S/C13H17F3N2O/c1-17-9-10(4-2-5-18-6-3-7-18)11(8-12(17)19)13(14,15)16/h8-9H,2-7H2,1H3
InChIKeySGECFTXHCDHVAQ-UHFFFAOYSA-N
XLogP2.04
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(azetidin-1-yl)propyl]-1-methyl-4-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 5-[3-(azetidin-1-yl)propyl]-1-methyl-4-(trifluoromethyl)pyridin-2-one (CID 171826126) is 5-[3-(azetidin-1-yl)propyl]-1-methyl-4-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 5-[3-(azetidin-1-yl)propyl]-1-methyl-4-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 5-[3-(azetidin-1-yl)propyl]-1-methyl-4-(trifluoromethyl)pyridin-2-one is Cn1cc(CCCN2CCC2)c(C(F)(F)F)cc1=O.
What is the InChIKey of 5-[3-(azetidin-1-yl)propyl]-1-methyl-4-(trifluoromethyl)pyridin-2-one?
The InChIKey is SGECFTXHCDHVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O/c1-17-9-10(4-2-5-18-6-3-7-18)11(8-12(17)19)13(14,15)16/h8-9H,2-7H2,1H3.
What are the key properties of 5-[3-(azetidin-1-yl)propyl]-1-methyl-4-(trifluoromethyl)pyridin-2-one?
5-[3-(azetidin-1-yl)propyl]-1-methyl-4-(trifluoromethyl)pyridin-2-one has a molecular weight of 274.29 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(azetidin-1-yl)propyl]-1-methyl-4-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 171826126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).