1-(1-methylsulfonylpiperidin-4-yl)-3-(trifluoromethyl)urea

C8H14F3N3O3S — CID 174597629

IUPAC1-(1-methylsulfonylpiperidin-4-yl)-3-(trifluoromethyl)urea
SMILESCS(=O)(=O)N1CCC(NC(=O)NC(F)(F)F)CC1
InChIInChI=1S/C8H14F3N3O3S/c1-18(16,17)14-4-2-6(3-5-14)12-7(15)13-8(9,10)11/h6H,2-5H2,1H3,(H2,12,13,15)
InChIKeyFCFHDTUBBXZHNX-UHFFFAOYSA-N
MW289.28 g/mol
LogP0.23
Rot. Bonds2

About 1-(1-methylsulfonylpiperidin-4-yl)-3-(trifluoromethyl)urea

1-(1-methylsulfonylpiperidin-4-yl)-3-(trifluoromethyl)urea (PubChem CID 174597629) has the molecular formula C8H14F3N3O3S and a molecular weight of 289.28 g/mol. Its IUPAC name is 1-(1-methylsulfonylpiperidin-4-yl)-3-(trifluoromethyl)urea.

Molecular Properties

Compound Name1-(1-methylsulfonylpiperidin-4-yl)-3-(trifluoromethyl)urea
PubChem CID174597629
Molecular FormulaC8H14F3N3O3S
Molecular Weight289.28 g/mol
Exact Mass289.07
IUPAC Name1-(1-methylsulfonylpiperidin-4-yl)-3-(trifluoromethyl)urea
SMILESCS(=O)(=O)N1CCC(NC(=O)NC(F)(F)F)CC1
InChIInChI=1S/C8H14F3N3O3S/c1-18(16,17)14-4-2-6(3-5-14)12-7(15)13-8(9,10)11/h6H,2-5H2,1H3,(H2,12,13,15)
InChIKeyFCFHDTUBBXZHNX-UHFFFAOYSA-N
XLogP0.23
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylsulfonylpiperidin-4-yl)-3-(trifluoromethyl)urea?
The IUPAC name of 1-(1-methylsulfonylpiperidin-4-yl)-3-(trifluoromethyl)urea (CID 174597629) is 1-(1-methylsulfonylpiperidin-4-yl)-3-(trifluoromethyl)urea.
What is the SMILES notation for 1-(1-methylsulfonylpiperidin-4-yl)-3-(trifluoromethyl)urea?
The canonical SMILES for 1-(1-methylsulfonylpiperidin-4-yl)-3-(trifluoromethyl)urea is CS(=O)(=O)N1CCC(NC(=O)NC(F)(F)F)CC1.
What is the InChIKey of 1-(1-methylsulfonylpiperidin-4-yl)-3-(trifluoromethyl)urea?
The InChIKey is FCFHDTUBBXZHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3N3O3S/c1-18(16,17)14-4-2-6(3-5-14)12-7(15)13-8(9,10)11/h6H,2-5H2,1H3,(H2,12,13,15).
What are the key properties of 1-(1-methylsulfonylpiperidin-4-yl)-3-(trifluoromethyl)urea?
1-(1-methylsulfonylpiperidin-4-yl)-3-(trifluoromethyl)urea has a molecular weight of 289.28 g/mol, XLogP of 0.23, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylsulfonylpiperidin-4-yl)-3-(trifluoromethyl)urea is sourced from PubChem (CID 174597629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).