2-[2-(1,3-oxazol-2-yl)-4-pyrrolidin-1-ylsulfonylpyrrol-1-yl]-1-[4-[3-(trifluoromethyl)phenyl]phenyl]ethanone

C26H22F3N3O4S — CID 146642934

IUPAC2-[2-(1,3-oxazol-2-yl)-4-pyrrolidin-1-ylsulfonylpyrrol-1-yl]-1-[4-[3-(trifluoromethyl)phenyl]phenyl]ethanone
SMILESO=C(Cn1cc(S(=O)(=O)N2CCCC2)cc1-c1ncco1)c1ccc(-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C26H22F3N3O4S/c27-26(28,29)21-5-3-4-20(14-21)18-6-8-19(9-7-18)24(33)17-31-16-22(15-23(31)25-30-10-13-36-25)37(34,35)32-11-1-2-12-32/h3-10,13-16H,1-2,11-12,17H2
InChIKeyBBBDSIASJKWLOA-UHFFFAOYSA-N
MW529.54 g/mol
LogP5.50
Rot. Bonds7

About 2-[2-(1,3-oxazol-2-yl)-4-pyrrolidin-1-ylsulfonylpyrrol-1-yl]-1-[4-[3-(trifluoromethyl)phenyl]phenyl]ethanone

2-[2-(1,3-oxazol-2-yl)-4-pyrrolidin-1-ylsulfonylpyrrol-1-yl]-1-[4-[3-(trifluoromethyl)phenyl]phenyl]ethanone (PubChem CID 146642934) has the molecular formula C26H22F3N3O4S and a molecular weight of 529.54 g/mol. Its IUPAC name is 2-[2-(1,3-oxazol-2-yl)-4-pyrrolidin-1-ylsulfonylpyrrol-1-yl]-1-[4-[3-(trifluoromethyl)phenyl]phenyl]ethanone.

Molecular Properties

Compound Name2-[2-(1,3-oxazol-2-yl)-4-pyrrolidin-1-ylsulfonylpyrrol-1-yl]-1-[4-[3-(trifluoromethyl)phenyl]phenyl]ethanone
PubChem CID146642934
Molecular FormulaC26H22F3N3O4S
Molecular Weight529.54 g/mol
Exact Mass529.13
IUPAC Name2-[2-(1,3-oxazol-2-yl)-4-pyrrolidin-1-ylsulfonylpyrrol-1-yl]-1-[4-[3-(trifluoromethyl)phenyl]phenyl]ethanone
SMILESO=C(Cn1cc(S(=O)(=O)N2CCCC2)cc1-c1ncco1)c1ccc(-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C26H22F3N3O4S/c27-26(28,29)21-5-3-4-20(14-21)18-6-8-19(9-7-18)24(33)17-31-16-22(15-23(31)25-30-10-13-36-25)37(34,35)32-11-1-2-12-32/h3-10,13-16H,1-2,11-12,17H2
InChIKeyBBBDSIASJKWLOA-UHFFFAOYSA-N
XLogP5.50
TPSA85.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.54
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one
CID 166950322
2-[2-oxo-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethyl]-5-pyrrolidin-1-ylsulfonyl-3-pyridinyl]isoindole-1,3-dione
CID 146642921
N,N-diethyl-6-oxo-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethyl]pyridine-3-sulfonamide
CID 122508188
1-[2-[4-(3-ethenylphenyl)phenyl]-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one
CID 146642613
5-[4-[4-(9H-fluoren-2-yl)phenyl]piperidin-1-yl]sulfonyl-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethyl]pyridin-2-one
CID 146643594
5-pyrrolidin-1-ylsulfonyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyridin-2-one
CID 30175663
1-[2-[3-(4-naphthalen-2-ylphenyl)phenyl]-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one
CID 122508160
1-[2-[4-(2,6-dimethylphenyl)phenyl]-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one
CID 122508180
1-[2-(4-methylphenyl)-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one
CID 30343739
1-[1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethyl]-4-sulfanylpyrrol-2-yl]propan-1-one
CID 146643637
1-[2-(2-fluoro-4-phenylphenyl)-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one
CID 146402867
[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 46690067

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-oxazol-2-yl)-4-pyrrolidin-1-ylsulfonylpyrrol-1-yl]-1-[4-[3-(trifluoromethyl)phenyl]phenyl]ethanone?
The IUPAC name of 2-[2-(1,3-oxazol-2-yl)-4-pyrrolidin-1-ylsulfonylpyrrol-1-yl]-1-[4-[3-(trifluoromethyl)phenyl]phenyl]ethanone (CID 146642934) is 2-[2-(1,3-oxazol-2-yl)-4-pyrrolidin-1-ylsulfonylpyrrol-1-yl]-1-[4-[3-(trifluoromethyl)phenyl]phenyl]ethanone.
What is the SMILES notation for 2-[2-(1,3-oxazol-2-yl)-4-pyrrolidin-1-ylsulfonylpyrrol-1-yl]-1-[4-[3-(trifluoromethyl)phenyl]phenyl]ethanone?
The canonical SMILES for 2-[2-(1,3-oxazol-2-yl)-4-pyrrolidin-1-ylsulfonylpyrrol-1-yl]-1-[4-[3-(trifluoromethyl)phenyl]phenyl]ethanone is O=C(Cn1cc(S(=O)(=O)N2CCCC2)cc1-c1ncco1)c1ccc(-c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 2-[2-(1,3-oxazol-2-yl)-4-pyrrolidin-1-ylsulfonylpyrrol-1-yl]-1-[4-[3-(trifluoromethyl)phenyl]phenyl]ethanone?
The InChIKey is BBBDSIASJKWLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O4S/c27-26(28,29)21-5-3-4-20(14-21)18-6-8-19(9-7-18)24(33)17-31-16-22(15-23(31)25-30-10-13-36-25)37(34,35)32-11-1-2-12-32/h3-10,13-16H,1-2,11-12,17H2.
What are the key properties of 2-[2-(1,3-oxazol-2-yl)-4-pyrrolidin-1-ylsulfonylpyrrol-1-yl]-1-[4-[3-(trifluoromethyl)phenyl]phenyl]ethanone?
2-[2-(1,3-oxazol-2-yl)-4-pyrrolidin-1-ylsulfonylpyrrol-1-yl]-1-[4-[3-(trifluoromethyl)phenyl]phenyl]ethanone has a molecular weight of 529.54 g/mol, XLogP of 5.50, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-oxazol-2-yl)-4-pyrrolidin-1-ylsulfonylpyrrol-1-yl]-1-[4-[3-(trifluoromethyl)phenyl]phenyl]ethanone is sourced from PubChem (CID 146642934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).