4-[3-[2-[3-(1,1-difluoroethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-1-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]butan-1-one

C27H31F5O5S2 — CID 123467635

IUPAC4-[3-[2-[3-(1,1-difluoroethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-1-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]butan-1-one
SMILESCC(F)(F)c1cccc(S(=O)(=O)C(C)(C)C2CC(CCCC(=O)c3ccc(C(F)(F)F)cc3S(C)(=O)=O)C2)c1
InChIInChI=1S/C27H31F5O5S2/c1-25(2,39(36,37)21-9-6-8-18(15-21)26(3,28)29)20-13-17(14-20)7-5-10-23(33)22-12-11-19(27(30,31)32)16-24(22)38(4,34)35/h6,8-9,11-12,15-17,20H,5,7,10,13-14H2,1-4H3
InChIKeyZZKGFEILMDQADK-UHFFFAOYSA-N
MW594.66 g/mol
LogP6.85
Rot. Bonds10

About 4-[3-[2-[3-(1,1-difluoroethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-1-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]butan-1-one

4-[3-[2-[3-(1,1-difluoroethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-1-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]butan-1-one (PubChem CID 123467635) has the molecular formula C27H31F5O5S2 and a molecular weight of 594.66 g/mol. Its IUPAC name is 4-[3-[2-[3-(1,1-difluoroethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-1-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]butan-1-one.

Molecular Properties

Compound Name4-[3-[2-[3-(1,1-difluoroethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-1-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]butan-1-one
PubChem CID123467635
Molecular FormulaC27H31F5O5S2
Molecular Weight594.66 g/mol
Exact Mass594.15
IUPAC Name4-[3-[2-[3-(1,1-difluoroethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-1-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]butan-1-one
SMILESCC(F)(F)c1cccc(S(=O)(=O)C(C)(C)C2CC(CCCC(=O)c3ccc(C(F)(F)F)cc3S(C)(=O)=O)C2)c1
InChIInChI=1S/C27H31F5O5S2/c1-25(2,39(36,37)21-9-6-8-18(15-21)26(3,28)29)20-13-17(14-20)7-5-10-23(33)22-12-11-19(27(30,31)32)16-24(22)38(4,34)35/h6,8-9,11-12,15-17,20H,5,7,10,13-14H2,1-4H3
InChIKeyZZKGFEILMDQADK-UHFFFAOYSA-N
XLogP6.85
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.66
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]butan-1-one
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3-methylsulfonyl-5-(trifluoromethyl)-N-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]pyridine-2-carboxamide
CID 88932654
1-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-2-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]ethanone
CID 162016540
1-(5-chloro-2-pyridinyl)-2-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]ethanone
CID 162094000
(5-fluoro-2-methylsulfonylphenyl)-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]azetidin-1-yl]methanone
CID 25255787
3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-3-oxopropanal
CID 54365557
2-amino-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one
CID 68569535
(5-fluoro-2-methylsulfonylphenyl)-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 59447115
3-methyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]butan-1-one
CID 143785705
ethyl 2-methyl-2-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propanoate
CID 59447369
1-[5-tert-butyl-1-(oxan-4-yl)pyrazol-3-yl]-2-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]ethanone
CID 159610622
[2,4-bis(cyclopropylsulfonyl)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 25255592

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[3-(1,1-difluoroethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-1-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]butan-1-one?
The IUPAC name of 4-[3-[2-[3-(1,1-difluoroethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-1-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]butan-1-one (CID 123467635) is 4-[3-[2-[3-(1,1-difluoroethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-1-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]butan-1-one.
What is the SMILES notation for 4-[3-[2-[3-(1,1-difluoroethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-1-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]butan-1-one?
The canonical SMILES for 4-[3-[2-[3-(1,1-difluoroethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-1-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]butan-1-one is CC(F)(F)c1cccc(S(=O)(=O)C(C)(C)C2CC(CCCC(=O)c3ccc(C(F)(F)F)cc3S(C)(=O)=O)C2)c1.
What is the InChIKey of 4-[3-[2-[3-(1,1-difluoroethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-1-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]butan-1-one?
The InChIKey is ZZKGFEILMDQADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F5O5S2/c1-25(2,39(36,37)21-9-6-8-18(15-21)26(3,28)29)20-13-17(14-20)7-5-10-23(33)22-12-11-19(27(30,31)32)16-24(22)38(4,34)35/h6,8-9,11-12,15-17,20H,5,7,10,13-14H2,1-4H3.
What are the key properties of 4-[3-[2-[3-(1,1-difluoroethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-1-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]butan-1-one?
4-[3-[2-[3-(1,1-difluoroethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-1-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]butan-1-one has a molecular weight of 594.66 g/mol, XLogP of 6.85, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[3-(1,1-difluoroethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-1-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]butan-1-one is sourced from PubChem (CID 123467635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).