1-butyl-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea

C11H14F3N3O2 — CID 2121670

IUPAC1-butyl-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea
SMILESCCCCNC(=O)Nc1cc(C(F)(F)F)c[nH]c1=O
InChIInChI=1S/C11H14F3N3O2/c1-2-3-4-15-10(19)17-8-5-7(11(12,13)14)6-16-9(8)18/h5-6H,2-4H2,1H3,(H,16,18)(H2,15,17,19)
InChIKeyQGNPQVRIIINXSS-UHFFFAOYSA-N
MW277.25 g/mol
LogP2.32
Rot. Bonds4

About 1-butyl-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea

1-butyl-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea (PubChem CID 2121670) has the molecular formula C11H14F3N3O2 and a molecular weight of 277.25 g/mol. Its IUPAC name is 1-butyl-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea.

Molecular Properties

Compound Name1-butyl-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea
PubChem CID2121670
Molecular FormulaC11H14F3N3O2
Molecular Weight277.25 g/mol
Exact Mass277.10
IUPAC Name1-butyl-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea
SMILESCCCCNC(=O)Nc1cc(C(F)(F)F)c[nH]c1=O
InChIInChI=1S/C11H14F3N3O2/c1-2-3-4-15-10(19)17-8-5-7(11(12,13)14)6-16-9(8)18/h5-6H,2-4H2,1H3,(H,16,18)(H2,15,17,19)
InChIKeyQGNPQVRIIINXSS-UHFFFAOYSA-N
XLogP2.32
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea?
The IUPAC name of 1-butyl-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea (CID 2121670) is 1-butyl-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea.
What is the SMILES notation for 1-butyl-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea?
The canonical SMILES for 1-butyl-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea is CCCCNC(=O)Nc1cc(C(F)(F)F)c[nH]c1=O.
What is the InChIKey of 1-butyl-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea?
The InChIKey is QGNPQVRIIINXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O2/c1-2-3-4-15-10(19)17-8-5-7(11(12,13)14)6-16-9(8)18/h5-6H,2-4H2,1H3,(H,16,18)(H2,15,17,19).
What are the key properties of 1-butyl-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea?
1-butyl-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea has a molecular weight of 277.25 g/mol, XLogP of 2.32, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea is sourced from PubChem (CID 2121670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).