1-ethyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxyurea

C15H20F3N3O4S — CID 44553619

IUPAC1-ethyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxyurea
SMILESCCNC(=O)NOC1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H20F3N3O4S/c1-2-19-14(22)20-25-12-6-8-21(9-7-12)26(23,24)13-5-3-4-11(10-13)15(16,17)18/h3-5,10,12H,2,6-9H2,1H3,(H2,19,20,22)
InChIKeyBACMBNDMZRJPDJ-UHFFFAOYSA-N
MW395.40 g/mol
LogP2.11
Rot. Bonds5

About 1-ethyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxyurea

1-ethyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxyurea (PubChem CID 44553619) has the molecular formula C15H20F3N3O4S and a molecular weight of 395.40 g/mol. Its IUPAC name is 1-ethyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxyurea.

Molecular Properties

Compound Name1-ethyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxyurea
PubChem CID44553619
Molecular FormulaC15H20F3N3O4S
Molecular Weight395.40 g/mol
Exact Mass395.11
IUPAC Name1-ethyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxyurea
SMILESCCNC(=O)NOC1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H20F3N3O4S/c1-2-19-14(22)20-25-12-6-8-21(9-7-12)26(23,24)13-5-3-4-11(10-13)15(16,17)18/h3-5,10,12H,2,6-9H2,1H3,(H2,19,20,22)
InChIKeyBACMBNDMZRJPDJ-UHFFFAOYSA-N
XLogP2.11
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxyurea?
The IUPAC name of 1-ethyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxyurea (CID 44553619) is 1-ethyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxyurea.
What is the SMILES notation for 1-ethyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxyurea?
The canonical SMILES for 1-ethyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxyurea is CCNC(=O)NOC1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-ethyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxyurea?
The InChIKey is BACMBNDMZRJPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O4S/c1-2-19-14(22)20-25-12-6-8-21(9-7-12)26(23,24)13-5-3-4-11(10-13)15(16,17)18/h3-5,10,12H,2,6-9H2,1H3,(H2,19,20,22).
What are the key properties of 1-ethyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxyurea?
1-ethyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxyurea has a molecular weight of 395.40 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxyurea is sourced from PubChem (CID 44553619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).