1-(1-benzylpiperidin-4-yl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea

C20H22F3N3OS — CID 74226991

IUPAC1-(1-benzylpiperidin-4-yl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea
SMILESO=C(Nc1cccc(SC(F)(F)F)c1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H22F3N3OS/c21-20(22,23)28-18-8-4-7-17(13-18)25-19(27)24-16-9-11-26(12-10-16)14-15-5-2-1-3-6-15/h1-8,13,16H,9-12,14H2,(H2,24,25,27)
InChIKeyGRNZINSIIUPZKD-UHFFFAOYSA-N
MW409.48 g/mol
LogP5.08
Rot. Bonds5

About 1-(1-benzylpiperidin-4-yl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea

1-(1-benzylpiperidin-4-yl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea (PubChem CID 74226991) has the molecular formula C20H22F3N3OS and a molecular weight of 409.48 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea
PubChem CID74226991
Molecular FormulaC20H22F3N3OS
Molecular Weight409.48 g/mol
Exact Mass409.14
IUPAC Name1-(1-benzylpiperidin-4-yl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea
SMILESO=C(Nc1cccc(SC(F)(F)F)c1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H22F3N3OS/c21-20(22,23)28-18-8-4-7-17(13-18)25-19(27)24-16-9-11-26(12-10-16)14-15-5-2-1-3-6-15/h1-8,13,16H,9-12,14H2,(H2,24,25,27)
InChIKeyGRNZINSIIUPZKD-UHFFFAOYSA-N
XLogP5.08
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.48
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-benzylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 3848011
1-(1-benzylpiperidin-4-yl)-3-(4-fluorophenyl)urea
CID 6465310
1-(1-benzylpiperidin-4-yl)-3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]urea
CID 112825822
1-(1-benzylpiperidin-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 48953524
1-(1-benzylpiperidin-4-yl)-3-(4-propan-2-ylphenyl)urea
CID 3730510
1-(1-benzylpiperidin-4-yl)-3-(2,4,5-trichlorophenyl)urea
CID 23825400
1-(1-benzylpiperidin-4-yl)-3-(2,4-difluorophenyl)urea
CID 972217
1-(1-benzylpyrrolidin-3-yl)-3-(3,4-dichlorophenyl)urea
CID 24528876
1-(1-benzylpiperidin-4-yl)-3-[2,6-di(propan-2-yl)phenyl]urea
CID 42695642
N-(1-benzylpiperidin-4-yl)-3-(carbamoylamino)benzamide
CID 29206704
1-(1-benzylpiperidin-4-yl)-3-[(1S)-1-[4-(phenylcarbamoylamino)phenyl]ethyl]urea
CID 51726136
N,N-dimethyl-3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]carbamoylamino]benzamide
CID 86952237

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea (CID 74226991) is 1-(1-benzylpiperidin-4-yl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea is O=C(Nc1cccc(SC(F)(F)F)c1)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea?
The InChIKey is GRNZINSIIUPZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3OS/c21-20(22,23)28-18-8-4-7-17(13-18)25-19(27)24-16-9-11-26(12-10-16)14-15-5-2-1-3-6-15/h1-8,13,16H,9-12,14H2,(H2,24,25,27).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea?
1-(1-benzylpiperidin-4-yl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea has a molecular weight of 409.48 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea is sourced from PubChem (CID 74226991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).