4-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]butan-1-one

C22H24F6N2O3S — CID 123951342

IUPAC4-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]butan-1-one
SMILESCC(C)(C1CC(CCCC(=O)c2cc(C(F)(F)F)[nH]n2)C1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H24F6N2O3S/c1-20(2,34(32,33)16-7-4-6-14(11-16)21(23,24)25)15-9-13(10-15)5-3-8-18(31)17-12-19(30-29-17)22(26,27)28/h4,6-7,11-13,15H,3,5,8-10H2,1-2H3,(H,29,30)
InChIKeyPJNJOOGMBGSQFJ-UHFFFAOYSA-N
MW510.50 g/mol
LogP6.08
Rot. Bonds8

About 4-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]butan-1-one

4-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]butan-1-one (PubChem CID 123951342) has the molecular formula C22H24F6N2O3S and a molecular weight of 510.50 g/mol. Its IUPAC name is 4-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]butan-1-one.

Molecular Properties

Compound Name4-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]butan-1-one
PubChem CID123951342
Molecular FormulaC22H24F6N2O3S
Molecular Weight510.50 g/mol
Exact Mass510.14
IUPAC Name4-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]butan-1-one
SMILESCC(C)(C1CC(CCCC(=O)c2cc(C(F)(F)F)[nH]n2)C1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H24F6N2O3S/c1-20(2,34(32,33)16-7-4-6-14(11-16)21(23,24)25)15-9-13(10-15)5-3-8-18(31)17-12-19(30-29-17)22(26,27)28/h4,6-7,11-13,15H,3,5,8-10H2,1-2H3,(H,29,30)
InChIKeyPJNJOOGMBGSQFJ-UHFFFAOYSA-N
XLogP6.08
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.50
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-[2-[3-(1,1-difluoroethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-1-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]butan-1-one
CID 123467635
1-(5-chloro-2-pyridinyl)-2-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]ethanone
CID 162094000
1-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-2-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]ethanone
CID 162016540
5-(trifluoromethyl)-N-[[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl]-1H-pyrazole-3-carboxamide
CID 88932939
1-[5-tert-butyl-1-(oxan-4-yl)pyrazol-3-yl]-2-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]ethanone
CID 159610622
3-methylsulfonyl-5-(trifluoromethyl)-N-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]pyridine-2-carboxamide
CID 88932654
4-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carbonyl]-1,3-dihydroimidazol-2-one
CID 25255293
3-methyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]butan-1-one
CID 143785705
7-amino-8,8,8-trifluoro-1-[3-[2-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-5-iminooct-6-en-4-one
CID 152844272
N-cyclohexyl-4-[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]butanamide
CID 158422763
ethyl 2-methyl-2-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propanoate
CID 59447369
[2-methyl-1-oxo-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-2-yl]azanium chloride
CID 87469723

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]butan-1-one?
The IUPAC name of 4-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]butan-1-one (CID 123951342) is 4-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]butan-1-one.
What is the SMILES notation for 4-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]butan-1-one?
The canonical SMILES for 4-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]butan-1-one is CC(C)(C1CC(CCCC(=O)c2cc(C(F)(F)F)[nH]n2)C1)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]butan-1-one?
The InChIKey is PJNJOOGMBGSQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F6N2O3S/c1-20(2,34(32,33)16-7-4-6-14(11-16)21(23,24)25)15-9-13(10-15)5-3-8-18(31)17-12-19(30-29-17)22(26,27)28/h4,6-7,11-13,15H,3,5,8-10H2,1-2H3,(H,29,30).
What are the key properties of 4-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]butan-1-one?
4-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]butan-1-one has a molecular weight of 510.50 g/mol, XLogP of 6.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]butan-1-one is sourced from PubChem (CID 123951342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).