1-(1-methylsulfonylpiperidin-4-yl)-3-(2,2,2-trifluoroethyl)urea

C9H16F3N3O3S — CID 36968026

IUPAC1-(1-methylsulfonylpiperidin-4-yl)-3-(2,2,2-trifluoroethyl)urea
SMILESCS(=O)(=O)N1CCC(NC(=O)NCC(F)(F)F)CC1
InChIInChI=1S/C9H16F3N3O3S/c1-19(17,18)15-4-2-7(3-5-15)14-8(16)13-6-9(10,11)12/h7H,2-6H2,1H3,(H2,13,14,16)
InChIKeyNYWPIUHXZZELBJ-UHFFFAOYSA-N
MW303.31 g/mol
LogP0.27
Rot. Bonds3

About 1-(1-methylsulfonylpiperidin-4-yl)-3-(2,2,2-trifluoroethyl)urea

1-(1-methylsulfonylpiperidin-4-yl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 36968026) has the molecular formula C9H16F3N3O3S and a molecular weight of 303.31 g/mol. Its IUPAC name is 1-(1-methylsulfonylpiperidin-4-yl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(1-methylsulfonylpiperidin-4-yl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID36968026
Molecular FormulaC9H16F3N3O3S
Molecular Weight303.31 g/mol
Exact Mass303.09
IUPAC Name1-(1-methylsulfonylpiperidin-4-yl)-3-(2,2,2-trifluoroethyl)urea
SMILESCS(=O)(=O)N1CCC(NC(=O)NCC(F)(F)F)CC1
InChIInChI=1S/C9H16F3N3O3S/c1-19(17,18)15-4-2-7(3-5-15)14-8(16)13-6-9(10,11)12/h7H,2-6H2,1H3,(H2,13,14,16)
InChIKeyNYWPIUHXZZELBJ-UHFFFAOYSA-N
XLogP0.27
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylsulfonylpiperidin-4-yl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(1-methylsulfonylpiperidin-4-yl)-3-(2,2,2-trifluoroethyl)urea (CID 36968026) is 1-(1-methylsulfonylpiperidin-4-yl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(1-methylsulfonylpiperidin-4-yl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(1-methylsulfonylpiperidin-4-yl)-3-(2,2,2-trifluoroethyl)urea is CS(=O)(=O)N1CCC(NC(=O)NCC(F)(F)F)CC1.
What is the InChIKey of 1-(1-methylsulfonylpiperidin-4-yl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is NYWPIUHXZZELBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3N3O3S/c1-19(17,18)15-4-2-7(3-5-15)14-8(16)13-6-9(10,11)12/h7H,2-6H2,1H3,(H2,13,14,16).
What are the key properties of 1-(1-methylsulfonylpiperidin-4-yl)-3-(2,2,2-trifluoroethyl)urea?
1-(1-methylsulfonylpiperidin-4-yl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 303.31 g/mol, XLogP of 0.27, 3 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-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 36968026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).