1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]ethanone

C25H37F3N4O4S — CID 24945730

IUPAC1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]ethanone
SMILESCN1CCC(N2CCN(C(=O)COCC3CCCCN3S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C25H37F3N4O4S/c1-29-11-8-21(9-12-29)30-13-15-31(16-14-30)24(33)19-36-18-22-6-2-3-10-32(22)37(34,35)23-7-4-5-20(17-23)25(26,27)28/h4-5,7,17,21-22H,2-3,6,8-16,18-19H2,1H3
InChIKeyACNNMIPFVRLAJD-UHFFFAOYSA-N
MW546.66 g/mol
LogP2.50
Rot. Bonds7

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

1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]ethanone (PubChem CID 24945730) 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-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]ethanone.

Molecular Properties

Compound Name1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]ethanone
PubChem CID24945730
Molecular FormulaC25H37F3N4O4S
Molecular Weight546.66 g/mol
Exact Mass546.25
IUPAC Name1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]ethanone
SMILESCN1CCC(N2CCN(C(=O)COCC3CCCCN3S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C25H37F3N4O4S/c1-29-11-8-21(9-12-29)30-13-15-31(16-14-30)24(33)19-36-18-22-6-2-3-10-32(22)37(34,35)23-7-4-5-20(17-23)25(26,27)28/h4-5,7,17,21-22H,2-3,6,8-16,18-19H2,1H3
InChIKeyACNNMIPFVRLAJD-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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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]ethanone?
The IUPAC name of 1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]ethanone (CID 24945730) is 1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]ethanone.
What is the SMILES notation for 1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]ethanone?
The canonical SMILES for 1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]ethanone is CN1CCC(N2CCN(C(=O)COCC3CCCCN3S(=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-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]ethanone?
The InChIKey is ACNNMIPFVRLAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37F3N4O4S/c1-29-11-8-21(9-12-29)30-13-15-31(16-14-30)24(33)19-36-18-22-6-2-3-10-32(22)37(34,35)23-7-4-5-20(17-23)25(26,27)28/h4-5,7,17,21-22H,2-3,6,8-16,18-19H2,1H3.
What are the key properties of 1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]ethanone?
1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[[1-[3-(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-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]ethanone is sourced from PubChem (CID 24945730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).