1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[piperidin-2-yl-[3-(trifluoromethyl)phenyl]sulfonylmethoxy]ethanone

C25H37F3N4O4S — CID 68777020

IUPAC1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[piperidin-2-yl-[3-(trifluoromethyl)phenyl]sulfonylmethoxy]ethanone
SMILESCN1CCC(N2CCN(C(=O)COC(C3CCCCN3)S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C25H37F3N4O4S/c1-30-11-8-20(9-12-30)31-13-15-32(16-14-31)23(33)18-36-24(22-7-2-3-10-29-22)37(34,35)21-6-4-5-19(17-21)25(26,27)28/h4-6,17,20,22,24,29H,2-3,7-16,18H2,1H3
InChIKeyLHFUTGFXZFMFCE-UHFFFAOYSA-N
MW546.66 g/mol
LogP2.20
Rot. Bonds7

About 1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[piperidin-2-yl-[3-(trifluoromethyl)phenyl]sulfonylmethoxy]ethanone

1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[piperidin-2-yl-[3-(trifluoromethyl)phenyl]sulfonylmethoxy]ethanone (PubChem CID 68777020) 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-[piperidin-2-yl-[3-(trifluoromethyl)phenyl]sulfonylmethoxy]ethanone.

Molecular Properties

Compound Name1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[piperidin-2-yl-[3-(trifluoromethyl)phenyl]sulfonylmethoxy]ethanone
PubChem CID68777020
Molecular FormulaC25H37F3N4O4S
Molecular Weight546.66 g/mol
Exact Mass546.25
IUPAC Name1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[piperidin-2-yl-[3-(trifluoromethyl)phenyl]sulfonylmethoxy]ethanone
SMILESCN1CCC(N2CCN(C(=O)COC(C3CCCCN3)S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C25H37F3N4O4S/c1-30-11-8-20(9-12-30)31-13-15-32(16-14-31)23(33)18-36-24(22-7-2-3-10-29-22)37(34,35)21-6-4-5-19(17-21)25(26,27)28/h4-6,17,20,22,24,29H,2-3,7-16,18H2,1H3
InChIKeyLHFUTGFXZFMFCE-UHFFFAOYSA-N
XLogP2.20
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.66
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[piperidin-2-yl-[3-(trifluoromethyl)phenyl]sulfonylmethoxy]ethanone with MolForge

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Related Compounds

3-methyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]butan-1-one
CID 143785705
2-(4-fluoro-2-methylsulfonylphenyl)-1-[4-[1-[3-(trifluoromethyl)phenyl]sulfonylpropyl]piperidin-1-yl]ethanone
CID 68520997
[(1R)-1-(4-chlorophenyl)-3-oxo-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propyl]azanium
CID 59447245
2-(4-fluorophenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone
CID 110868312
N-methyl-N-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)benzenesulfonamide
CID 4986715
1-(4-cyclobutylpiperazin-1-yl)-2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
CID 57442744
piperidin-2-yl-[3-(trifluoromethyl)phenyl]methanol
CID 23467209
1-(1-methylpiperidin-4-yl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 784417
1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[[(3S)-4-[2-(trifluoromethyl)phenyl]sulfonylmorpholin-3-yl]methoxy]ethanone
CID 71057218
[(3S)-1-(1-methylpiperidin-4-yl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 29258112
[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 45206649
1-(4-cyclopropylpiperazin-1-yl)-2-(3-methylsulfonylphenoxy)ethanone
CID 56799528

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[piperidin-2-yl-[3-(trifluoromethyl)phenyl]sulfonylmethoxy]ethanone?
The IUPAC name of 1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[piperidin-2-yl-[3-(trifluoromethyl)phenyl]sulfonylmethoxy]ethanone (CID 68777020) is 1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[piperidin-2-yl-[3-(trifluoromethyl)phenyl]sulfonylmethoxy]ethanone.
What is the SMILES notation for 1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[piperidin-2-yl-[3-(trifluoromethyl)phenyl]sulfonylmethoxy]ethanone?
The canonical SMILES for 1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[piperidin-2-yl-[3-(trifluoromethyl)phenyl]sulfonylmethoxy]ethanone is CN1CCC(N2CCN(C(=O)COC(C3CCCCN3)S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)CC1.
What is the InChIKey of 1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[piperidin-2-yl-[3-(trifluoromethyl)phenyl]sulfonylmethoxy]ethanone?
The InChIKey is LHFUTGFXZFMFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37F3N4O4S/c1-30-11-8-20(9-12-30)31-13-15-32(16-14-31)23(33)18-36-24(22-7-2-3-10-29-22)37(34,35)21-6-4-5-19(17-21)25(26,27)28/h4-6,17,20,22,24,29H,2-3,7-16,18H2,1H3.
What are the key properties of 1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[piperidin-2-yl-[3-(trifluoromethyl)phenyl]sulfonylmethoxy]ethanone?
1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[piperidin-2-yl-[3-(trifluoromethyl)phenyl]sulfonylmethoxy]ethanone has a molecular weight of 546.66 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[piperidin-2-yl-[3-(trifluoromethyl)phenyl]sulfonylmethoxy]ethanone is sourced from PubChem (CID 68777020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).