2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one

C26H29F6NO5S2 — CID 59447392

IUPAC2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one
SMILESCC(C)(C(=O)N1CCC(C(C)(C)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H29F6NO5S2/c1-23(2,39(35,36)20-9-5-7-18(15-20)25(27,28)29)17-11-13-33(14-12-17)22(34)24(3,4)40(37,38)21-10-6-8-19(16-21)26(30,31)32/h5-10,15-17H,11-14H2,1-4H3
InChIKeyNRRJTCGHSUEPRK-UHFFFAOYSA-N
MW613.64 g/mol
LogP5.77
Rot. Bonds6

About 2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one

2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one (PubChem CID 59447392) has the molecular formula C26H29F6NO5S2 and a molecular weight of 613.64 g/mol. Its IUPAC name is 2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one
PubChem CID59447392
Molecular FormulaC26H29F6NO5S2
Molecular Weight613.64 g/mol
Exact Mass613.14
IUPAC Name2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one
SMILESCC(C)(C(=O)N1CCC(C(C)(C)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H29F6NO5S2/c1-23(2,39(35,36)20-9-5-7-18(15-20)25(27,28)29)17-11-13-33(14-12-17)22(34)24(3,4)40(37,38)21-10-6-8-19(16-21)26(30,31)32/h5-10,15-17H,11-14H2,1-4H3
InChIKeyNRRJTCGHSUEPRK-UHFFFAOYSA-N
XLogP5.77
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.64
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5-Fluoro-2-methylsulfonylphenyl)-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 59447115
(R)-(4-fluoro-1,1-dioxidotetrahydro-2H-thiopyran-4-yl)(3-((4-fluorophenyl)sulfonyl)-3-(4-(perfluoropropan-2-yl)phenyl)pyrrolidin-1-yl)methanone
CID 118208184
1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
CID 118217596
(1,1-dioxothian-4-yl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone
CID 118217911
[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(4-methyl-1,1-dioxothian-4-yl)methanone
CID 118217920
(4-ethyl-1,1-dioxothian-4-yl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone
CID 118217922
[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 118217927
1-[4-[(3R)-3-(4-fluoro-3-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]ethanone
CID 118207945
(1,1-dioxothian-4-yl)-[(3R)-3-(4-fluoro-3-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone
CID 118217847
(1,1-dioxothian-4-yl)-[(3R)-3-[3-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]methanone
CID 118217965
1-[4-[4-(4-Fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexanecarbonyl]piperazin-1-yl]ethanone
CID 118218879
US9771320, Example 175
CID 118220925

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one (CID 59447392) is 2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one is CC(C)(C(=O)N1CCC(C(C)(C)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one?
The InChIKey is NRRJTCGHSUEPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F6NO5S2/c1-23(2,39(35,36)20-9-5-7-18(15-20)25(27,28)29)17-11-13-33(14-12-17)22(34)24(3,4)40(37,38)21-10-6-8-19(16-21)26(30,31)32/h5-10,15-17H,11-14H2,1-4H3.
What are the key properties of 2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one?
2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one has a molecular weight of 613.64 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 59447392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).