1-[1-[4-(4-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea

C26H24F3N3O4S — CID 129227175

IUPAC1-[1-[4-(4-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCS(=O)(=O)c1ccc(-c2ccc(N3CCCC(NC(=O)Nc4ccc(C(F)(F)F)cc4)C3=O)cc2)cc1
InChIInChI=1S/C26H24F3N3O4S/c1-37(35,36)22-14-6-18(7-15-22)17-4-12-21(13-5-17)32-16-2-3-23(24(32)33)31-25(34)30-20-10-8-19(9-11-20)26(27,28)29/h4-15,23H,2-3,16H2,1H3,(H2,30,31,34)
InChIKeyJFKVHWCWUILJLX-UHFFFAOYSA-N
MW531.56 g/mol
LogP5.09
Rot. Bonds5

About 1-[1-[4-(4-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea

1-[1-[4-(4-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 129227175) has the molecular formula C26H24F3N3O4S and a molecular weight of 531.56 g/mol. Its IUPAC name is 1-[1-[4-(4-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[1-[4-(4-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID129227175
Molecular FormulaC26H24F3N3O4S
Molecular Weight531.56 g/mol
Exact Mass531.14
IUPAC Name1-[1-[4-(4-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCS(=O)(=O)c1ccc(-c2ccc(N3CCCC(NC(=O)Nc4ccc(C(F)(F)F)cc4)C3=O)cc2)cc1
InChIInChI=1S/C26H24F3N3O4S/c1-37(35,36)22-14-6-18(7-15-22)17-4-12-21(13-5-17)32-16-2-3-23(24(32)33)31-25(34)30-20-10-8-19(9-11-20)26(27,28)29/h4-15,23H,2-3,16H2,1H3,(H2,30,31,34)
InChIKeyJFKVHWCWUILJLX-UHFFFAOYSA-N
XLogP5.09
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.56
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-Substituted Pyrrolidine Ring, 21
CID 16749190
P1 Phenyl Ring, 27
CID 21025981
P1 Phenyl Ring, 24
CID 21025982
P1 Phenyl Ring, 25
CID 21025984
US11124494, Example 42
CID 156159258
4-Substituted Pyrrolidine Ring, 17
CID 54592298
N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-phenylpiperazine-1-carboxamide
CID 168289789
4-fluoro-N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]benzenesulfonamide
CID 10128550
4-ethyl-N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]benzenesulfonamide
CID 10174813
N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]benzenesulfonamide
CID 10217822
(2S)-4-fluoro-4-methyl-N-[1-(2-methylsulfonylphenyl)-3-oxopiperidin-4-yl]-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 11262606
3-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-4-oxo-N-phenylpyrrolidine-1-carboxamide
CID 11354336

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(4-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[1-[4-(4-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea (CID 129227175) is 1-[1-[4-(4-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[1-[4-(4-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[1-[4-(4-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea is CS(=O)(=O)c1ccc(-c2ccc(N3CCCC(NC(=O)Nc4ccc(C(F)(F)F)cc4)C3=O)cc2)cc1.
What is the InChIKey of 1-[1-[4-(4-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is JFKVHWCWUILJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O4S/c1-37(35,36)22-14-6-18(7-15-22)17-4-12-21(13-5-17)32-16-2-3-23(24(32)33)31-25(34)30-20-10-8-19(9-11-20)26(27,28)29/h4-15,23H,2-3,16H2,1H3,(H2,30,31,34).
What are the key properties of 1-[1-[4-(4-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[1-[4-(4-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 531.56 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(4-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 129227175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).