5-nitro-1-[2-[4-oxo-3-(3,3,3-trifluoropropyl)imidazolidin-1-yl]ethyl]pyridin-2-one

C13H15F3N4O4 — CID 146076262

IUPAC5-nitro-1-[2-[4-oxo-3-(3,3,3-trifluoropropyl)imidazolidin-1-yl]ethyl]pyridin-2-one
SMILESO=C1CN(CCn2cc([N+](=O)[O-])ccc2=O)CN1CCC(F)(F)F
InChIInChI=1S/C13H15F3N4O4/c14-13(15,16)3-4-19-9-17(8-12(19)22)5-6-18-7-10(20(23)24)1-2-11(18)21/h1-2,7H,3-6,8-9H2
InChIKeyJCBRKYKDRQYKLQ-UHFFFAOYSA-N
MW348.28 g/mol
LogP0.81
Rot. Bonds6

About 5-nitro-1-[2-[4-oxo-3-(3,3,3-trifluoropropyl)imidazolidin-1-yl]ethyl]pyridin-2-one

5-nitro-1-[2-[4-oxo-3-(3,3,3-trifluoropropyl)imidazolidin-1-yl]ethyl]pyridin-2-one (PubChem CID 146076262) has the molecular formula C13H15F3N4O4 and a molecular weight of 348.28 g/mol. Its IUPAC name is 5-nitro-1-[2-[4-oxo-3-(3,3,3-trifluoropropyl)imidazolidin-1-yl]ethyl]pyridin-2-one.

Molecular Properties

Compound Name5-nitro-1-[2-[4-oxo-3-(3,3,3-trifluoropropyl)imidazolidin-1-yl]ethyl]pyridin-2-one
PubChem CID146076262
Molecular FormulaC13H15F3N4O4
Molecular Weight348.28 g/mol
Exact Mass348.10
IUPAC Name5-nitro-1-[2-[4-oxo-3-(3,3,3-trifluoropropyl)imidazolidin-1-yl]ethyl]pyridin-2-one
SMILESO=C1CN(CCn2cc([N+](=O)[O-])ccc2=O)CN1CCC(F)(F)F
InChIInChI=1S/C13H15F3N4O4/c14-13(15,16)3-4-19-9-17(8-12(19)22)5-6-18-7-10(20(23)24)1-2-11(18)21/h1-2,7H,3-6,8-9H2
InChIKeyJCBRKYKDRQYKLQ-UHFFFAOYSA-N
XLogP0.81
TPSA88.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.28
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-nitro-1-[2-[4-oxo-3-(3,3,3-trifluoropropyl)imidazolidin-1-yl]ethyl]pyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-nitro-1-[2-[4-oxo-3-(3,3,3-trifluoropropyl)imidazolidin-1-yl]ethyl]pyridin-2-one?
The IUPAC name of 5-nitro-1-[2-[4-oxo-3-(3,3,3-trifluoropropyl)imidazolidin-1-yl]ethyl]pyridin-2-one (CID 146076262) is 5-nitro-1-[2-[4-oxo-3-(3,3,3-trifluoropropyl)imidazolidin-1-yl]ethyl]pyridin-2-one.
What is the SMILES notation for 5-nitro-1-[2-[4-oxo-3-(3,3,3-trifluoropropyl)imidazolidin-1-yl]ethyl]pyridin-2-one?
The canonical SMILES for 5-nitro-1-[2-[4-oxo-3-(3,3,3-trifluoropropyl)imidazolidin-1-yl]ethyl]pyridin-2-one is O=C1CN(CCn2cc([N+](=O)[O-])ccc2=O)CN1CCC(F)(F)F.
What is the InChIKey of 5-nitro-1-[2-[4-oxo-3-(3,3,3-trifluoropropyl)imidazolidin-1-yl]ethyl]pyridin-2-one?
The InChIKey is JCBRKYKDRQYKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4O4/c14-13(15,16)3-4-19-9-17(8-12(19)22)5-6-18-7-10(20(23)24)1-2-11(18)21/h1-2,7H,3-6,8-9H2.
What are the key properties of 5-nitro-1-[2-[4-oxo-3-(3,3,3-trifluoropropyl)imidazolidin-1-yl]ethyl]pyridin-2-one?
5-nitro-1-[2-[4-oxo-3-(3,3,3-trifluoropropyl)imidazolidin-1-yl]ethyl]pyridin-2-one has a molecular weight of 348.28 g/mol, XLogP of 0.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-1-[2-[4-oxo-3-(3,3,3-trifluoropropyl)imidazolidin-1-yl]ethyl]pyridin-2-one is sourced from PubChem (CID 146076262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).