1-(3-methylsulfonylphenyl)-3-[3-[3-(trifluoromethyl)phenyl]propyl]urea

C18H19F3N2O3S — CID 166182115

IUPAC1-(3-methylsulfonylphenyl)-3-[3-[3-(trifluoromethyl)phenyl]propyl]urea
SMILESCS(=O)(=O)c1cccc(NC(=O)NCCCc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C18H19F3N2O3S/c1-27(25,26)16-9-3-8-15(12-16)23-17(24)22-10-4-6-13-5-2-7-14(11-13)18(19,20)21/h2-3,5,7-9,11-12H,4,6,10H2,1H3,(H2,22,23,24)
InChIKeyFQOWCVFDUZFHLA-UHFFFAOYSA-N
MW400.42 g/mol
LogP3.86
Rot. Bonds6

About 1-(3-methylsulfonylphenyl)-3-[3-[3-(trifluoromethyl)phenyl]propyl]urea

1-(3-methylsulfonylphenyl)-3-[3-[3-(trifluoromethyl)phenyl]propyl]urea (PubChem CID 166182115) has the molecular formula C18H19F3N2O3S and a molecular weight of 400.42 g/mol. Its IUPAC name is 1-(3-methylsulfonylphenyl)-3-[3-[3-(trifluoromethyl)phenyl]propyl]urea.

Molecular Properties

Compound Name1-(3-methylsulfonylphenyl)-3-[3-[3-(trifluoromethyl)phenyl]propyl]urea
PubChem CID166182115
Molecular FormulaC18H19F3N2O3S
Molecular Weight400.42 g/mol
Exact Mass400.11
IUPAC Name1-(3-methylsulfonylphenyl)-3-[3-[3-(trifluoromethyl)phenyl]propyl]urea
SMILESCS(=O)(=O)c1cccc(NC(=O)NCCCc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C18H19F3N2O3S/c1-27(25,26)16-9-3-8-15(12-16)23-17(24)22-10-4-6-13-5-2-7-14(11-13)18(19,20)21/h2-3,5,7-9,11-12H,4,6,10H2,1H3,(H2,22,23,24)
InChIKeyFQOWCVFDUZFHLA-UHFFFAOYSA-N
XLogP3.86
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-methoxypropyl)-3-(3-methylsulfonylphenyl)urea
CID 47201415
1-(3-methylsulfanylphenyl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 3863786
1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 90486688
1-[2-(3-fluorophenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 108901125
1-[3-(dimethylsulfamoyl)phenyl]-3-(3-phenylpropyl)urea
CID 86986671
4-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 28511821
1-(6-aminohexyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 107844330
1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 19333996
1-[3-(2,6-dimethylphenoxy)propyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 108881565
1-[2-(4-methoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 970411
1-(1-propan-2-ylpyrazol-4-yl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 74235563
N-(4-phenylbutyl)-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 4583432

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfonylphenyl)-3-[3-[3-(trifluoromethyl)phenyl]propyl]urea?
The IUPAC name of 1-(3-methylsulfonylphenyl)-3-[3-[3-(trifluoromethyl)phenyl]propyl]urea (CID 166182115) is 1-(3-methylsulfonylphenyl)-3-[3-[3-(trifluoromethyl)phenyl]propyl]urea.
What is the SMILES notation for 1-(3-methylsulfonylphenyl)-3-[3-[3-(trifluoromethyl)phenyl]propyl]urea?
The canonical SMILES for 1-(3-methylsulfonylphenyl)-3-[3-[3-(trifluoromethyl)phenyl]propyl]urea is CS(=O)(=O)c1cccc(NC(=O)NCCCc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 1-(3-methylsulfonylphenyl)-3-[3-[3-(trifluoromethyl)phenyl]propyl]urea?
The InChIKey is FQOWCVFDUZFHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O3S/c1-27(25,26)16-9-3-8-15(12-16)23-17(24)22-10-4-6-13-5-2-7-14(11-13)18(19,20)21/h2-3,5,7-9,11-12H,4,6,10H2,1H3,(H2,22,23,24).
What are the key properties of 1-(3-methylsulfonylphenyl)-3-[3-[3-(trifluoromethyl)phenyl]propyl]urea?
1-(3-methylsulfonylphenyl)-3-[3-[3-(trifluoromethyl)phenyl]propyl]urea has a molecular weight of 400.42 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfonylphenyl)-3-[3-[3-(trifluoromethyl)phenyl]propyl]urea is sourced from PubChem (CID 166182115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).