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

C22H21F6NO6S2 — CID 59447390

IUPAC[4-methylsulfonyl-2-(trifluoromethoxy)phenyl]-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]piperidin-1-yl]methanone
SMILESCS(=O)(=O)c1ccc(C(=O)N2CCC(CS(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c(OC(F)(F)F)c1
InChIInChI=1S/C22H21F6NO6S2/c1-36(31,32)16-5-6-18(19(12-16)35-22(26,27)28)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
InChIKeyMZITYFPUVHRRMN-UHFFFAOYSA-N
MW573.53 g/mol
LogP4.33
Rot. Bonds6

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

[4-methylsulfonyl-2-(trifluoromethoxy)phenyl]-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]piperidin-1-yl]methanone (PubChem CID 59447390) has the molecular formula C22H21F6NO6S2 and a molecular weight of 573.53 g/mol. Its IUPAC name is [4-methylsulfonyl-2-(trifluoromethoxy)phenyl]-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-methylsulfonyl-2-(trifluoromethoxy)phenyl]-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]piperidin-1-yl]methanone
PubChem CID59447390
Molecular FormulaC22H21F6NO6S2
Molecular Weight573.53 g/mol
Exact Mass573.07
IUPAC Name[4-methylsulfonyl-2-(trifluoromethoxy)phenyl]-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]piperidin-1-yl]methanone
SMILESCS(=O)(=O)c1ccc(C(=O)N2CCC(CS(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c(OC(F)(F)F)c1
InChIInChI=1S/C22H21F6NO6S2/c1-36(31,32)16-5-6-18(19(12-16)35-22(26,27)28)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
InChIKeyMZITYFPUVHRRMN-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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Frequently Asked Questions

What is the IUPAC name of [4-methylsulfonyl-2-(trifluoromethoxy)phenyl]-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]piperidin-1-yl]methanone?
The IUPAC name of [4-methylsulfonyl-2-(trifluoromethoxy)phenyl]-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]piperidin-1-yl]methanone (CID 59447390) is [4-methylsulfonyl-2-(trifluoromethoxy)phenyl]-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]piperidin-1-yl]methanone.
What is the SMILES notation for [4-methylsulfonyl-2-(trifluoromethoxy)phenyl]-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]piperidin-1-yl]methanone?
The canonical SMILES for [4-methylsulfonyl-2-(trifluoromethoxy)phenyl]-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]piperidin-1-yl]methanone is CS(=O)(=O)c1ccc(C(=O)N2CCC(CS(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c(OC(F)(F)F)c1.
What is the InChIKey of [4-methylsulfonyl-2-(trifluoromethoxy)phenyl]-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]piperidin-1-yl]methanone?
The InChIKey is MZITYFPUVHRRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F6NO6S2/c1-36(31,32)16-5-6-18(19(12-16)35-22(26,27)28)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 [4-methylsulfonyl-2-(trifluoromethoxy)phenyl]-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]piperidin-1-yl]methanone?
[4-methylsulfonyl-2-(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 [4-methylsulfonyl-2-(trifluoromethoxy)phenyl]-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]piperidin-1-yl]methanone is sourced from PubChem (CID 59447390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).