2-(4-fluoro-2-methylsulfonylphenyl)-1-[4-[1-[3-(trifluoromethyl)phenyl]sulfonylpropyl]piperidin-1-yl]ethanone

C24H27F4NO5S2 — CID 68520997

IUPAC2-(4-fluoro-2-methylsulfonylphenyl)-1-[4-[1-[3-(trifluoromethyl)phenyl]sulfonylpropyl]piperidin-1-yl]ethanone
SMILESCCC(C1CCN(C(=O)Cc2ccc(F)cc2S(C)(=O)=O)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H27F4NO5S2/c1-3-21(36(33,34)20-6-4-5-18(14-20)24(26,27)28)16-9-11-29(12-10-16)23(30)13-17-7-8-19(25)15-22(17)35(2,31)32/h4-8,14-16,21H,3,9-13H2,1-2H3
InChIKeySRYHWGMSCXQSPC-UHFFFAOYSA-N
MW549.61 g/mol
LogP4.28
Rot. Bonds7

About 2-(4-fluoro-2-methylsulfonylphenyl)-1-[4-[1-[3-(trifluoromethyl)phenyl]sulfonylpropyl]piperidin-1-yl]ethanone

2-(4-fluoro-2-methylsulfonylphenyl)-1-[4-[1-[3-(trifluoromethyl)phenyl]sulfonylpropyl]piperidin-1-yl]ethanone (PubChem CID 68520997) has the molecular formula C24H27F4NO5S2 and a molecular weight of 549.61 g/mol. Its IUPAC name is 2-(4-fluoro-2-methylsulfonylphenyl)-1-[4-[1-[3-(trifluoromethyl)phenyl]sulfonylpropyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluoro-2-methylsulfonylphenyl)-1-[4-[1-[3-(trifluoromethyl)phenyl]sulfonylpropyl]piperidin-1-yl]ethanone
PubChem CID68520997
Molecular FormulaC24H27F4NO5S2
Molecular Weight549.61 g/mol
Exact Mass549.13
IUPAC Name2-(4-fluoro-2-methylsulfonylphenyl)-1-[4-[1-[3-(trifluoromethyl)phenyl]sulfonylpropyl]piperidin-1-yl]ethanone
SMILESCCC(C1CCN(C(=O)Cc2ccc(F)cc2S(C)(=O)=O)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H27F4NO5S2/c1-3-21(36(33,34)20-6-4-5-18(14-20)24(26,27)28)16-9-11-29(12-10-16)23(30)13-17-7-8-19(25)15-22(17)35(2,31)32/h4-8,14-16,21H,3,9-13H2,1-2H3
InChIKeySRYHWGMSCXQSPC-UHFFFAOYSA-N
XLogP4.28
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.61
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(4-fluoro-2-methylsulfonylphenyl)-1-[4-[1-[3-(trifluoromethyl)phenyl]sulfonylpropyl]piperidin-1-yl]ethanone with MolForge

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Related Compounds

(5-fluoro-2-methylsulfonylphenyl)-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 59447115
3-methyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]butan-1-one
CID 143785705
(5-fluoro-2-methylsulfonylphenyl)-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]azetidin-1-yl]methanone
CID 25255787
1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[piperidin-2-yl-[3-(trifluoromethyl)phenyl]sulfonylmethoxy]ethanone
CID 68777020
N-cyclopropyl-N-[1-(5-fluoro-2-methylsulfonylbenzoyl)azetidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 72544206
[(1R)-1-(4-chlorophenyl)-3-oxo-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propyl]azanium
CID 59447245
1-(4-methylpiperidin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 78768057
1-[4-(methylamino)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one
CID 119560149
(3R)-3-amino-3-(4-chlorophenyl)-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one
CID 59447246
[4-[(1S)-1-[3-(trifluoromethyl)phenyl]sulfonylethyl]piperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone
CID 123288675
2-[(5-fluoro-2-methylsulfonylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
CID 118456610
2-(2-methoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 2664294

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-2-methylsulfonylphenyl)-1-[4-[1-[3-(trifluoromethyl)phenyl]sulfonylpropyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(4-fluoro-2-methylsulfonylphenyl)-1-[4-[1-[3-(trifluoromethyl)phenyl]sulfonylpropyl]piperidin-1-yl]ethanone (CID 68520997) is 2-(4-fluoro-2-methylsulfonylphenyl)-1-[4-[1-[3-(trifluoromethyl)phenyl]sulfonylpropyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-fluoro-2-methylsulfonylphenyl)-1-[4-[1-[3-(trifluoromethyl)phenyl]sulfonylpropyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-fluoro-2-methylsulfonylphenyl)-1-[4-[1-[3-(trifluoromethyl)phenyl]sulfonylpropyl]piperidin-1-yl]ethanone is CCC(C1CCN(C(=O)Cc2ccc(F)cc2S(C)(=O)=O)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-(4-fluoro-2-methylsulfonylphenyl)-1-[4-[1-[3-(trifluoromethyl)phenyl]sulfonylpropyl]piperidin-1-yl]ethanone?
The InChIKey is SRYHWGMSCXQSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F4NO5S2/c1-3-21(36(33,34)20-6-4-5-18(14-20)24(26,27)28)16-9-11-29(12-10-16)23(30)13-17-7-8-19(25)15-22(17)35(2,31)32/h4-8,14-16,21H,3,9-13H2,1-2H3.
What are the key properties of 2-(4-fluoro-2-methylsulfonylphenyl)-1-[4-[1-[3-(trifluoromethyl)phenyl]sulfonylpropyl]piperidin-1-yl]ethanone?
2-(4-fluoro-2-methylsulfonylphenyl)-1-[4-[1-[3-(trifluoromethyl)phenyl]sulfonylpropyl]piperidin-1-yl]ethanone has a molecular weight of 549.61 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-2-methylsulfonylphenyl)-1-[4-[1-[3-(trifluoromethyl)phenyl]sulfonylpropyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 68520997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).