1-(2-phenyl-5-propylsulfonylphenyl)-3-[5-(trifluoromethyl)-3-pyridinyl]urea

C22H20F3N3O3S — CID 160698394

IUPAC1-(2-phenyl-5-propylsulfonylphenyl)-3-[5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCCCS(=O)(=O)c1ccc(-c2ccccc2)c(NC(=O)Nc2cncc(C(F)(F)F)c2)c1
InChIInChI=1S/C22H20F3N3O3S/c1-2-10-32(30,31)18-8-9-19(15-6-4-3-5-7-15)20(12-18)28-21(29)27-17-11-16(13-26-14-17)22(23,24)25/h3-9,11-14H,2,10H2,1H3,(H2,27,28,29)
InChIKeyRQHDUTUCTLPRIB-UHFFFAOYSA-N
MW463.48 g/mol
LogP5.60
Rot. Bonds6

About 1-(2-phenyl-5-propylsulfonylphenyl)-3-[5-(trifluoromethyl)-3-pyridinyl]urea

1-(2-phenyl-5-propylsulfonylphenyl)-3-[5-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 160698394) has the molecular formula C22H20F3N3O3S and a molecular weight of 463.48 g/mol. Its IUPAC name is 1-(2-phenyl-5-propylsulfonylphenyl)-3-[5-(trifluoromethyl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-(2-phenyl-5-propylsulfonylphenyl)-3-[5-(trifluoromethyl)-3-pyridinyl]urea
PubChem CID160698394
Molecular FormulaC22H20F3N3O3S
Molecular Weight463.48 g/mol
Exact Mass463.12
IUPAC Name1-(2-phenyl-5-propylsulfonylphenyl)-3-[5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCCCS(=O)(=O)c1ccc(-c2ccccc2)c(NC(=O)Nc2cncc(C(F)(F)F)c2)c1
InChIInChI=1S/C22H20F3N3O3S/c1-2-10-32(30,31)18-8-9-19(15-6-4-3-5-7-15)20(12-18)28-21(29)27-17-11-16(13-26-14-17)22(23,24)25/h3-9,11-14H,2,10H2,1H3,(H2,27,28,29)
InChIKeyRQHDUTUCTLPRIB-UHFFFAOYSA-N
XLogP5.60
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.48
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-fluoro-2-pyridinyl)-3-(2-phenyl-5-propylsulfonylphenyl)urea
CID 157344918
1-(1-ethylpyrazol-3-yl)-3-(2-phenyl-5-propylsulfonylphenyl)urea
CID 161032789
1-(1,5-dimethylpyrazol-3-yl)-3-(2-phenyl-5-propylsulfonylphenyl)urea
CID 158610459
1-(5-ethylsulfonyl-2-hydroxyphenyl)-3-(2-phenylphenyl)urea;1-(5-ethylsulfonyl-2-hydroxyphenyl)-3-(4-phenylphenyl)urea;1-(5-ethylsulfonyl-2-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 161340753
1-[2-(cyclopropylmethylamino)-5-propylsulfonyl-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 157197697
1-(2-phenylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 2421688
1-[5-[2-(hydroxymethyl)-3-methylbutyl]sulfonyl-2-thiophen-3-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 157261681
1-[5-(2-hydroxyethylsulfamoyl)-2-thiophen-3-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 90101439
1-(2,5-dimethylpyrazol-3-yl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea
CID 90145413
1-cyclopentyl-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea
CID 137483114
1-[5-benzylsulfonyl-2-(3,6-dihydro-2H-pyran-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 161169224
2-[[5-(trifluoromethyl)-3-pyridinyl]amino]benzoic acid
CID 171343423

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenyl-5-propylsulfonylphenyl)-3-[5-(trifluoromethyl)-3-pyridinyl]urea?
The IUPAC name of 1-(2-phenyl-5-propylsulfonylphenyl)-3-[5-(trifluoromethyl)-3-pyridinyl]urea (CID 160698394) is 1-(2-phenyl-5-propylsulfonylphenyl)-3-[5-(trifluoromethyl)-3-pyridinyl]urea.
What is the SMILES notation for 1-(2-phenyl-5-propylsulfonylphenyl)-3-[5-(trifluoromethyl)-3-pyridinyl]urea?
The canonical SMILES for 1-(2-phenyl-5-propylsulfonylphenyl)-3-[5-(trifluoromethyl)-3-pyridinyl]urea is CCCS(=O)(=O)c1ccc(-c2ccccc2)c(NC(=O)Nc2cncc(C(F)(F)F)c2)c1.
What is the InChIKey of 1-(2-phenyl-5-propylsulfonylphenyl)-3-[5-(trifluoromethyl)-3-pyridinyl]urea?
The InChIKey is RQHDUTUCTLPRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O3S/c1-2-10-32(30,31)18-8-9-19(15-6-4-3-5-7-15)20(12-18)28-21(29)27-17-11-16(13-26-14-17)22(23,24)25/h3-9,11-14H,2,10H2,1H3,(H2,27,28,29).
What are the key properties of 1-(2-phenyl-5-propylsulfonylphenyl)-3-[5-(trifluoromethyl)-3-pyridinyl]urea?
1-(2-phenyl-5-propylsulfonylphenyl)-3-[5-(trifluoromethyl)-3-pyridinyl]urea has a molecular weight of 463.48 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenyl-5-propylsulfonylphenyl)-3-[5-(trifluoromethyl)-3-pyridinyl]urea is sourced from PubChem (CID 160698394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).