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

C9H16F3N3O3S — CID 47400180

IUPAC1-(1-methylsulfonylpiperidin-3-yl)-3-(2,2,2-trifluoroethyl)urea
SMILESCS(=O)(=O)N1CCCC(NC(=O)NCC(F)(F)F)C1
InChIInChI=1S/C9H16F3N3O3S/c1-19(17,18)15-4-2-3-7(5-15)14-8(16)13-6-9(10,11)12/h7H,2-6H2,1H3,(H2,13,14,16)
InChIKeyLTVBIAWWUIAXOZ-UHFFFAOYSA-N
MW303.31 g/mol
LogP0.27
Rot. Bonds3

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

1-(1-methylsulfonylpiperidin-3-yl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 47400180) has the molecular formula C9H16F3N3O3S and a molecular weight of 303.31 g/mol. Its IUPAC name is 1-(1-methylsulfonylpiperidin-3-yl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(1-methylsulfonylpiperidin-3-yl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID47400180
Molecular FormulaC9H16F3N3O3S
Molecular Weight303.31 g/mol
Exact Mass303.09
IUPAC Name1-(1-methylsulfonylpiperidin-3-yl)-3-(2,2,2-trifluoroethyl)urea
SMILESCS(=O)(=O)N1CCCC(NC(=O)NCC(F)(F)F)C1
InChIInChI=1S/C9H16F3N3O3S/c1-19(17,18)15-4-2-3-7(5-15)14-8(16)13-6-9(10,11)12/h7H,2-6H2,1H3,(H2,13,14,16)
InChIKeyLTVBIAWWUIAXOZ-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

Analyze 1-(1-methylsulfonylpiperidin-3-yl)-3-(2,2,2-trifluoroethyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-butyl-4-(methylsulfonyl)-1-piperazinecarboxamide
CID 16189712
N-cyclohexyl-4-(methylsulfonyl)-1-piperazinecarboxamide
CID 16187418
1-Cyclopropyl-3-(1-methylsulfonylpiperidin-3-yl)urea
CID 47399491
4-(difluoromethyl)-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]piperidine-1-carboxamide
CID 127651099
1-(2-Aminoethyl)-3-(1-methylsulfonylpiperidin-4-yl)urea;2,2,2-trifluoroacetic acid
CID 68965807
2,2,2-trifluoro-N-[2-[(1-methylsulfonylpiperidin-4-yl)carbamoylamino]ethyl]acetamide
CID 87637916
1-(1-Methylsulfonylpiperidin-4-yl)-3-(trifluoromethyl)urea
CID 174597629
N-[(3S)-1-(trifluoromethylsulfonyl)piperidin-3-yl]acetamide
CID 178077789
N-[(3R)-1-(trifluoromethylsulfonyl)piperidin-3-yl]acetamide
CID 178077791
1-(1-Methylsulfonylpiperidin-4-yl)-3-(2,2,2-trifluoroethyl)urea
CID 36968026
4-[methyl(methylsulfonyl)amino]-N-(2,2,2-trifluoroethyl)piperidine-1-carboxamide
CID 47480492
1-(1-Methylsulfonylpiperidin-3-yl)-3-[4-(trifluoromethyl)cyclohexyl]urea
CID 47765189

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylsulfonylpiperidin-3-yl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(1-methylsulfonylpiperidin-3-yl)-3-(2,2,2-trifluoroethyl)urea (CID 47400180) is 1-(1-methylsulfonylpiperidin-3-yl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(1-methylsulfonylpiperidin-3-yl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(1-methylsulfonylpiperidin-3-yl)-3-(2,2,2-trifluoroethyl)urea is CS(=O)(=O)N1CCCC(NC(=O)NCC(F)(F)F)C1.
What is the InChIKey of 1-(1-methylsulfonylpiperidin-3-yl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is LTVBIAWWUIAXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3N3O3S/c1-19(17,18)15-4-2-3-7(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-3-yl)-3-(2,2,2-trifluoroethyl)urea?
1-(1-methylsulfonylpiperidin-3-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-3-yl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 47400180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).