1-[2-(ethenylsulfinylamino)ethyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea

C22H33F3N4O2S — CID 126711718

IUPAC1-[2-(ethenylsulfinylamino)ethyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESC=CS(=O)NCCN(C(=O)Nc1cccc(C(F)(F)F)c1)C1CCN(C(C)CCC)CC1
InChIInChI=1S/C22H33F3N4O2S/c1-4-7-17(3)28-13-10-20(11-14-28)29(15-12-26-32(31)5-2)21(30)27-19-9-6-8-18(16-19)22(23,24)25/h5-6,8-9,16-17,20,26H,2,4,7,10-15H2,1,3H3,(H,27,30)
InChIKeyAFRNRUQVCQMZKR-UHFFFAOYSA-N
MW474.59 g/mol
LogP4.59
Rot. Bonds10

About 1-[2-(ethenylsulfinylamino)ethyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea

1-[2-(ethenylsulfinylamino)ethyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 126711718) has the molecular formula C22H33F3N4O2S and a molecular weight of 474.59 g/mol. Its IUPAC name is 1-[2-(ethenylsulfinylamino)ethyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(ethenylsulfinylamino)ethyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID126711718
Molecular FormulaC22H33F3N4O2S
Molecular Weight474.59 g/mol
Exact Mass474.23
IUPAC Name1-[2-(ethenylsulfinylamino)ethyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESC=CS(=O)NCCN(C(=O)Nc1cccc(C(F)(F)F)c1)C1CCN(C(C)CCC)CC1
InChIInChI=1S/C22H33F3N4O2S/c1-4-7-17(3)28-13-10-20(11-14-28)29(15-12-26-32(31)5-2)21(30)27-19-9-6-8-18(16-19)22(23,24)25/h5-6,8-9,16-17,20,26H,2,4,7,10-15H2,1,3H3,(H,27,30)
InChIKeyAFRNRUQVCQMZKR-UHFFFAOYSA-N
XLogP4.59
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[2-(ethenylsulfinylamino)ethyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea with MolForge

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Related Compounds

1-[3-(ethenylsulfanylamino)propyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 145278502
2-chloro-N-[3-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]acetamide
CID 126711173
tert-butyl N-[2-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]carbamate
CID 126961865
1-propyl-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 126696237
1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethoxy)phenyl]urea
CID 126711574
N-benzyl-N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(1,1-difluoroethyl)benzamide;1-benzyl-3-[(4-methylphenyl)methyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-[2-(ethenylsulfonylamino)ethyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 158523447
4-[3,3-diphenylpropyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]piperidine-1-carboxylic acid
CID 69321680
1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-(3,4,5-trifluorophenyl)urea
CID 126711318
[5-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-2-fluorophenyl] thiohypofluorite
CID 145278472
1-benzyl-1-[1-(3-methylbutyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 126696222
3-(1,3-benzodioxol-5-yl)-1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-1-(1-butylsulfonylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;1-butyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea
CID 158523205
1-(2-hydroxyethyl)-1-(thian-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 122150164

Frequently Asked Questions

What is the IUPAC name of 1-[2-(ethenylsulfinylamino)ethyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-(ethenylsulfinylamino)ethyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea (CID 126711718) is 1-[2-(ethenylsulfinylamino)ethyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-(ethenylsulfinylamino)ethyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-(ethenylsulfinylamino)ethyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea is C=CS(=O)NCCN(C(=O)Nc1cccc(C(F)(F)F)c1)C1CCN(C(C)CCC)CC1.
What is the InChIKey of 1-[2-(ethenylsulfinylamino)ethyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is AFRNRUQVCQMZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33F3N4O2S/c1-4-7-17(3)28-13-10-20(11-14-28)29(15-12-26-32(31)5-2)21(30)27-19-9-6-8-18(16-19)22(23,24)25/h5-6,8-9,16-17,20,26H,2,4,7,10-15H2,1,3H3,(H,27,30).
What are the key properties of 1-[2-(ethenylsulfinylamino)ethyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
1-[2-(ethenylsulfinylamino)ethyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 474.59 g/mol, XLogP of 4.59, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(ethenylsulfinylamino)ethyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 126711718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).