[2-methylsulfonyl-4-(trifluoromethoxy)phenyl]-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]piperidin-1-yl]methanone

C22H21F6NO6S2 — CID 59447159

IUPAC[2-methylsulfonyl-4-(trifluoromethoxy)phenyl]-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]piperidin-1-yl]methanone
SMILESCS(=O)(=O)c1cc(OC(F)(F)F)ccc1C(=O)N1CCC(CS(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H21F6NO6S2/c1-36(31,32)19-12-16(35-22(26,27)28)5-6-18(19)20(30)29-9-7-14(8-10-29)13-37(33,34)17-4-2-3-15(11-17)21(23,24)25/h2-6,11-12,14H,7-10,13H2,1H3
InChIKeyVDYZDIPPJDHLPX-UHFFFAOYSA-N
MW573.53 g/mol
LogP4.33
Rot. Bonds6

About [2-methylsulfonyl-4-(trifluoromethoxy)phenyl]-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]piperidin-1-yl]methanone

[2-methylsulfonyl-4-(trifluoromethoxy)phenyl]-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]piperidin-1-yl]methanone (PubChem CID 59447159) has the molecular formula C22H21F6NO6S2 and a molecular weight of 573.53 g/mol. Its IUPAC name is [2-methylsulfonyl-4-(trifluoromethoxy)phenyl]-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-methylsulfonyl-4-(trifluoromethoxy)phenyl]-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]piperidin-1-yl]methanone
PubChem CID59447159
Molecular FormulaC22H21F6NO6S2
Molecular Weight573.53 g/mol
Exact Mass573.07
IUPAC Name[2-methylsulfonyl-4-(trifluoromethoxy)phenyl]-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]piperidin-1-yl]methanone
SMILESCS(=O)(=O)c1cc(OC(F)(F)F)ccc1C(=O)N1CCC(CS(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H21F6NO6S2/c1-36(31,32)19-12-16(35-22(26,27)28)5-6-18(19)20(30)29-9-7-14(8-10-29)13-37(33,34)17-4-2-3-15(11-17)21(23,24)25/h2-6,11-12,14H,7-10,13H2,1H3
InChIKeyVDYZDIPPJDHLPX-UHFFFAOYSA-N
XLogP4.33
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.53
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-methylsulfonyl-4-(trifluoromethoxy)phenyl]-[4-[2-[[6-(trifluoromethyl)-2-pyridinyl]sulfonyl]propyl]piperidin-1-yl]methanone
CID 87501794
[4-(difluoromethoxy)-2-methylsulfonylphenyl]-[4-[(4-fluorophenyl)sulfonylmethyl]piperidin-1-yl]methanone
CID 59447212
(3R)-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]pyrrolidine
CID 158782417
tert-butyl-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]carbamic acid
CID 67054746
[4-(difluoromethoxy)-2-methylsulfonylphenyl]-[4-[2-[[4-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-2-yl]piperidin-1-yl]methanone
CID 59447357
(5-fluoro-2-methylsulfonylphenyl)-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 59447115
[4-(2,2,2-trifluoroethylsulfonyl)-2-(trifluoromethyl)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 59447397
[2,4-bis(cyclopropylsulfonyl)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 25255592
(4-cyclopropyloxy-2-methylsulfonylphenyl)-[4-[2-[3-(1,1-difluoroethyl)-5-fluorophenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 143785683
tert-butyl N-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]carbamate
CID 67054720
[2-(2,2-difluoroethyl)phenyl]-[4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 70262517
[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 27769595

Frequently Asked Questions

What is the IUPAC name of [2-methylsulfonyl-4-(trifluoromethoxy)phenyl]-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]piperidin-1-yl]methanone?
The IUPAC name of [2-methylsulfonyl-4-(trifluoromethoxy)phenyl]-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]piperidin-1-yl]methanone (CID 59447159) is [2-methylsulfonyl-4-(trifluoromethoxy)phenyl]-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]piperidin-1-yl]methanone.
What is the SMILES notation for [2-methylsulfonyl-4-(trifluoromethoxy)phenyl]-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]piperidin-1-yl]methanone?
The canonical SMILES for [2-methylsulfonyl-4-(trifluoromethoxy)phenyl]-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]piperidin-1-yl]methanone is CS(=O)(=O)c1cc(OC(F)(F)F)ccc1C(=O)N1CCC(CS(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [2-methylsulfonyl-4-(trifluoromethoxy)phenyl]-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]piperidin-1-yl]methanone?
The InChIKey is VDYZDIPPJDHLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F6NO6S2/c1-36(31,32)19-12-16(35-22(26,27)28)5-6-18(19)20(30)29-9-7-14(8-10-29)13-37(33,34)17-4-2-3-15(11-17)21(23,24)25/h2-6,11-12,14H,7-10,13H2,1H3.
What are the key properties of [2-methylsulfonyl-4-(trifluoromethoxy)phenyl]-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]piperidin-1-yl]methanone?
[2-methylsulfonyl-4-(trifluoromethoxy)phenyl]-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]piperidin-1-yl]methanone has a molecular weight of 573.53 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methylsulfonyl-4-(trifluoromethoxy)phenyl]-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]piperidin-1-yl]methanone is sourced from PubChem (CID 59447159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).