1-[1-ethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-3-prop-2-enylurea

C12H14F3N3O2 — CID 167986553

IUPAC1-[1-ethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-3-prop-2-enylurea
SMILESC=CCNC(=O)Nc1ccc(C(F)(F)F)n(CC)c1=O
InChIInChI=1S/C12H14F3N3O2/c1-3-7-16-11(20)17-8-5-6-9(12(13,14)15)18(4-2)10(8)19/h3,5-6H,1,4,7H2,2H3,(H2,16,17,20)
InChIKeyISPGFXLKKATZEV-UHFFFAOYSA-N
MW289.26 g/mol
LogP2.19
Rot. Bonds4

About 1-[1-ethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-3-prop-2-enylurea

1-[1-ethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-3-prop-2-enylurea (PubChem CID 167986553) has the molecular formula C12H14F3N3O2 and a molecular weight of 289.26 g/mol. Its IUPAC name is 1-[1-ethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-3-prop-2-enylurea.

Molecular Properties

Compound Name1-[1-ethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-3-prop-2-enylurea
PubChem CID167986553
Molecular FormulaC12H14F3N3O2
Molecular Weight289.26 g/mol
Exact Mass289.10
IUPAC Name1-[1-ethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-3-prop-2-enylurea
SMILESC=CCNC(=O)Nc1ccc(C(F)(F)F)n(CC)c1=O
InChIInChI=1S/C12H14F3N3O2/c1-3-7-16-11(20)17-8-5-6-9(12(13,14)15)18(4-2)10(8)19/h3,5-6H,1,4,7H2,2H3,(H2,16,17,20)
InChIKeyISPGFXLKKATZEV-UHFFFAOYSA-N
XLogP2.19
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-ethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-3-prop-2-enylurea?
The IUPAC name of 1-[1-ethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-3-prop-2-enylurea (CID 167986553) is 1-[1-ethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-3-prop-2-enylurea.
What is the SMILES notation for 1-[1-ethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-3-prop-2-enylurea?
The canonical SMILES for 1-[1-ethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-3-prop-2-enylurea is C=CCNC(=O)Nc1ccc(C(F)(F)F)n(CC)c1=O.
What is the InChIKey of 1-[1-ethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-3-prop-2-enylurea?
The InChIKey is ISPGFXLKKATZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O2/c1-3-7-16-11(20)17-8-5-6-9(12(13,14)15)18(4-2)10(8)19/h3,5-6H,1,4,7H2,2H3,(H2,16,17,20).
What are the key properties of 1-[1-ethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-3-prop-2-enylurea?
1-[1-ethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-3-prop-2-enylurea has a molecular weight of 289.26 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-ethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-3-prop-2-enylurea is sourced from PubChem (CID 167986553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).