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

C28H32F3NO7S3 — CID 25255592

IUPAC[2,4-bis(cyclopropylsulfonyl)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
SMILESCC(C)(C1CCN(C(=O)c2ccc(S(=O)(=O)C3CC3)cc2S(=O)(=O)C2CC2)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H32F3NO7S3/c1-27(2,42(38,39)23-5-3-4-19(16-23)28(29,30)31)18-12-14-32(15-13-18)26(33)24-11-10-22(40(34,35)20-6-7-20)17-25(24)41(36,37)21-8-9-21/h3-5,10-11,16-18,20-21H,6-9,12-15H2,1-2H3
InChIKeySLSXJMVGOFXPDO-UHFFFAOYSA-N
MW647.76 g/mol
LogP4.68
Rot. Bonds8

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

[2,4-bis(cyclopropylsulfonyl)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone (PubChem CID 25255592) has the molecular formula C28H32F3NO7S3 and a molecular weight of 647.76 g/mol. Its IUPAC name is [2,4-bis(cyclopropylsulfonyl)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[2,4-bis(cyclopropylsulfonyl)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
PubChem CID25255592
Molecular FormulaC28H32F3NO7S3
Molecular Weight647.76 g/mol
Exact Mass647.13
IUPAC Name[2,4-bis(cyclopropylsulfonyl)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
SMILESCC(C)(C1CCN(C(=O)c2ccc(S(=O)(=O)C3CC3)cc2S(=O)(=O)C2CC2)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H32F3NO7S3/c1-27(2,42(38,39)23-5-3-4-19(16-23)28(29,30)31)18-12-14-32(15-13-18)26(33)24-11-10-22(40(34,35)20-6-7-20)17-25(24)41(36,37)21-8-9-21/h3-5,10-11,16-18,20-21H,6-9,12-15H2,1-2H3
InChIKeySLSXJMVGOFXPDO-UHFFFAOYSA-N
XLogP4.68
TPSA122.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.76
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-cyclopropylsulfonyl-2-(difluoromethoxy)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 59447426
[4-(2,2,2-trifluoroethylsulfonyl)-2-(trifluoromethyl)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 59447397
[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]-[2-(trifluoromethyl)-3-pyridinyl]methanone
CID 59447385
(5-fluoro-2-methylsulfonylphenyl)-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 59447115
[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
2-amino-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one
CID 68569535
4-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carbonyl]-1,3-dihydroimidazol-2-one
CID 25255293
1,3-oxazol-2-yl-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 25256194
3-methyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]butan-1-one
CID 143785705
(2,4-dimethyl-1,3-thiazol-5-yl)-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 25256403
[1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carbonyl]cyclopentyl]azanium
CID 59447130

Frequently Asked Questions

What is the IUPAC name of [2,4-bis(cyclopropylsulfonyl)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone?
The IUPAC name of [2,4-bis(cyclopropylsulfonyl)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone (CID 25255592) is [2,4-bis(cyclopropylsulfonyl)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [2,4-bis(cyclopropylsulfonyl)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone?
The canonical SMILES for [2,4-bis(cyclopropylsulfonyl)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone is CC(C)(C1CCN(C(=O)c2ccc(S(=O)(=O)C3CC3)cc2S(=O)(=O)C2CC2)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [2,4-bis(cyclopropylsulfonyl)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone?
The InChIKey is SLSXJMVGOFXPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3NO7S3/c1-27(2,42(38,39)23-5-3-4-19(16-23)28(29,30)31)18-12-14-32(15-13-18)26(33)24-11-10-22(40(34,35)20-6-7-20)17-25(24)41(36,37)21-8-9-21/h3-5,10-11,16-18,20-21H,6-9,12-15H2,1-2H3.
What are the key properties of [2,4-bis(cyclopropylsulfonyl)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone?
[2,4-bis(cyclopropylsulfonyl)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone has a molecular weight of 647.76 g/mol, XLogP of 4.68, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-bis(cyclopropylsulfonyl)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 25255592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).