[4-(2,2,2-trifluoroethylsulfonyl)-2-(trifluoromethyl)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone

C25H24F9NO5S2 — CID 59447397

IUPAC[4-(2,2,2-trifluoroethylsulfonyl)-2-(trifluoromethyl)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
SMILESCC(C)(C1CCN(C(=O)c2ccc(S(=O)(=O)CC(F)(F)F)cc2C(F)(F)F)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H24F9NO5S2/c1-22(2,42(39,40)18-5-3-4-16(12-18)24(29,30)31)15-8-10-35(11-9-15)21(36)19-7-6-17(13-20(19)25(32,33)34)41(37,38)14-23(26,27)28/h3-7,12-13,15H,8-11,14H2,1-2H3
InChIKeyHAXUTONFSSDMOI-UHFFFAOYSA-N
MW653.59 g/mol
LogP6.16
Rot. Bonds6

About [4-(2,2,2-trifluoroethylsulfonyl)-2-(trifluoromethyl)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone

[4-(2,2,2-trifluoroethylsulfonyl)-2-(trifluoromethyl)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone (PubChem CID 59447397) has the molecular formula C25H24F9NO5S2 and a molecular weight of 653.59 g/mol. Its IUPAC name is [4-(2,2,2-trifluoroethylsulfonyl)-2-(trifluoromethyl)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(2,2,2-trifluoroethylsulfonyl)-2-(trifluoromethyl)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
PubChem CID59447397
Molecular FormulaC25H24F9NO5S2
Molecular Weight653.59 g/mol
Exact Mass653.10
IUPAC Name[4-(2,2,2-trifluoroethylsulfonyl)-2-(trifluoromethyl)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
SMILESCC(C)(C1CCN(C(=O)c2ccc(S(=O)(=O)CC(F)(F)F)cc2C(F)(F)F)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H24F9NO5S2/c1-22(2,42(39,40)18-5-3-4-16(12-18)24(29,30)31)15-8-10-35(11-9-15)21(36)19-7-6-17(13-20(19)25(32,33)34)41(37,38)14-23(26,27)28/h3-7,12-13,15H,8-11,14H2,1-2H3
InChIKeyHAXUTONFSSDMOI-UHFFFAOYSA-N
XLogP6.16
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.59
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2,4-bis(cyclopropylsulfonyl)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 25255592
[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]-[2-(trifluoromethyl)-3-pyridinyl]methanone
CID 59447385
3-methyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]butan-1-one
CID 143785705
(5-fluoro-2-methylsulfonylphenyl)-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 59447115
2-amino-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one
CID 68569535
[4-cyclopropylsulfonyl-2-(difluoromethoxy)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 59447426
1,3-oxazol-2-yl-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 25256194
[2-methyl-1-oxo-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-2-yl]azanium chloride
CID 87469723
[4-[2-[3,5-bis(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]-(4-tert-butylsulfonyl-2-chlorophenyl)methanone
CID 59447300
4-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carbonyl]-1,3-dihydroimidazol-2-one
CID 25255293
(2,4-dimethyl-1,3-thiazol-5-yl)-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 25256403
[(2S,3R)-3-hydroxy-1-oxo-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]butan-2-yl]azanium;2,2,2-trifluoroacetate
CID 87469892

Frequently Asked Questions

What is the IUPAC name of [4-(2,2,2-trifluoroethylsulfonyl)-2-(trifluoromethyl)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone?
The IUPAC name of [4-(2,2,2-trifluoroethylsulfonyl)-2-(trifluoromethyl)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone (CID 59447397) is [4-(2,2,2-trifluoroethylsulfonyl)-2-(trifluoromethyl)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [4-(2,2,2-trifluoroethylsulfonyl)-2-(trifluoromethyl)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone?
The canonical SMILES for [4-(2,2,2-trifluoroethylsulfonyl)-2-(trifluoromethyl)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone is CC(C)(C1CCN(C(=O)c2ccc(S(=O)(=O)CC(F)(F)F)cc2C(F)(F)F)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [4-(2,2,2-trifluoroethylsulfonyl)-2-(trifluoromethyl)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone?
The InChIKey is HAXUTONFSSDMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F9NO5S2/c1-22(2,42(39,40)18-5-3-4-16(12-18)24(29,30)31)15-8-10-35(11-9-15)21(36)19-7-6-17(13-20(19)25(32,33)34)41(37,38)14-23(26,27)28/h3-7,12-13,15H,8-11,14H2,1-2H3.
What are the key properties of [4-(2,2,2-trifluoroethylsulfonyl)-2-(trifluoromethyl)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone?
[4-(2,2,2-trifluoroethylsulfonyl)-2-(trifluoromethyl)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone has a molecular weight of 653.59 g/mol, XLogP of 6.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2,2-trifluoroethylsulfonyl)-2-(trifluoromethyl)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 59447397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).