1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]ethanone

C25H37F3N4O4S — CID 25114078

IUPAC1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]ethanone
SMILESCN1CCC(N2CCN(C(=O)COCC3CCCCN3S(=O)(=O)c3ccccc3C(F)(F)F)CC2)CC1
InChIInChI=1S/C25H37F3N4O4S/c1-29-12-9-20(10-13-29)30-14-16-31(17-15-30)24(33)19-36-18-21-6-4-5-11-32(21)37(34,35)23-8-3-2-7-22(23)25(26,27)28/h2-3,7-8,20-21H,4-6,9-19H2,1H3
InChIKeyGHSJMMFSCQOTTM-UHFFFAOYSA-N
MW546.66 g/mol
LogP2.50
Rot. Bonds7

About 1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]ethanone

1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]ethanone (PubChem CID 25114078) has the molecular formula C25H37F3N4O4S and a molecular weight of 546.66 g/mol. Its IUPAC name is 1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]ethanone.

Molecular Properties

Compound Name1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]ethanone
PubChem CID25114078
Molecular FormulaC25H37F3N4O4S
Molecular Weight546.66 g/mol
Exact Mass546.25
IUPAC Name1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]ethanone
SMILESCN1CCC(N2CCN(C(=O)COCC3CCCCN3S(=O)(=O)c3ccccc3C(F)(F)F)CC2)CC1
InChIInChI=1S/C25H37F3N4O4S/c1-29-12-9-20(10-13-29)30-14-16-31(17-15-30)24(33)19-36-18-21-6-4-5-11-32(21)37(34,35)23-8-3-2-7-22(23)25(26,27)28/h2-3,7-8,20-21H,4-6,9-19H2,1H3
InChIKeyGHSJMMFSCQOTTM-UHFFFAOYSA-N
XLogP2.50
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.66
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N1-(2-(1-((4-fluoro-2-methylphenyl)sulfonyl)piperidin-2-yl)ethyl)-N2-(2-morpholinoethyl)oxalamide
CID 18574614
N-[1-(5-Fluoro-2-methylbenzenesulfonyl)piperidin-4-YL]-N-(oxan-4-YL)acetamide
CID 91906212
Sdccgsbi-0662942.P001
CID 134790584
CID 134796825
CID 134796825
CID 134798661
CID 134798661
4-[1-[4-(Trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]morpholin-3-one
CID 68753683
N-[1-(2-Ethylbenzenesulfonyl)piperidin-4-YL]-2-methoxy-N-(oxan-4-YL)acetamide
CID 91906150
2-Methoxy-N-[1-(3-methylbenzenesulfonyl)piperidin-4-YL]-N-(oxan-4-YL)acetamide
CID 91906151
2-Methoxy-N-[1-(2-methylbenzenesulfonyl)piperidin-4-YL]-N-(oxan-4-YL)acetamide
CID 91906155
N-methyl-N-[2-[2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoethoxy]ethyl]-2-(trifluoromethyl)benzenesulfonamide
CID 11249154
1-[4-[3-(Dimethylamino)propyl]piperazin-1-yl]-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]ethanone
CID 24944900
1-[4-(1-Methylpiperidin-4-yl)piperazin-1-yl]-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]ethanone
CID 24945730

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]ethanone?
The IUPAC name of 1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]ethanone (CID 25114078) is 1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]ethanone.
What is the SMILES notation for 1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]ethanone?
The canonical SMILES for 1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]ethanone is CN1CCC(N2CCN(C(=O)COCC3CCCCN3S(=O)(=O)c3ccccc3C(F)(F)F)CC2)CC1.
What is the InChIKey of 1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]ethanone?
The InChIKey is GHSJMMFSCQOTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37F3N4O4S/c1-29-12-9-20(10-13-29)30-14-16-31(17-15-30)24(33)19-36-18-21-6-4-5-11-32(21)37(34,35)23-8-3-2-7-22(23)25(26,27)28/h2-3,7-8,20-21H,4-6,9-19H2,1H3.
What are the key properties of 1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]ethanone?
1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]ethanone has a molecular weight of 546.66 g/mol, XLogP of 2.50, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]ethanone is sourced from PubChem (CID 25114078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).