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

C24H37F3N4O4S — CID 24944900

IUPAC1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]ethanone
SMILESCN(C)CCCN1CCN(C(=O)COCC2CCCCN2S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H37F3N4O4S/c1-28(2)10-6-11-29-13-15-30(16-14-29)23(32)19-35-18-21-8-3-4-12-31(21)36(33,34)22-9-5-7-20(17-22)24(25,26)27/h5,7,9,17,21H,3-4,6,8,10-16,18-19H2,1-2H3
InChIKeyHTDBTGSRBLBJLI-UHFFFAOYSA-N
MW534.65 g/mol
LogP2.36
Rot. Bonds10

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

1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]ethanone (PubChem CID 24944900) has the molecular formula C24H37F3N4O4S and a molecular weight of 534.65 g/mol. Its IUPAC name is 1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]ethanone.

Molecular Properties

Compound Name1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]ethanone
PubChem CID24944900
Molecular FormulaC24H37F3N4O4S
Molecular Weight534.65 g/mol
Exact Mass534.25
IUPAC Name1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]ethanone
SMILESCN(C)CCCN1CCN(C(=O)COCC2CCCCN2S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H37F3N4O4S/c1-28(2)10-6-11-29-13-15-30(16-14-29)23(32)19-35-18-21-8-3-4-12-31(21)36(33,34)22-9-5-7-20(17-22)24(25,26)27/h5,7,9,17,21H,3-4,6,8,10-16,18-19H2,1-2H3
InChIKeyHTDBTGSRBLBJLI-UHFFFAOYSA-N
XLogP2.36
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.65
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]ethanone?
The IUPAC name of 1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]ethanone (CID 24944900) is 1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]ethanone.
What is the SMILES notation for 1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]ethanone?
The canonical SMILES for 1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]ethanone is CN(C)CCCN1CCN(C(=O)COCC2CCCCN2S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]ethanone?
The InChIKey is HTDBTGSRBLBJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37F3N4O4S/c1-28(2)10-6-11-29-13-15-30(16-14-29)23(32)19-35-18-21-8-3-4-12-31(21)36(33,34)22-9-5-7-20(17-22)24(25,26)27/h5,7,9,17,21H,3-4,6,8,10-16,18-19H2,1-2H3.
What are the key properties of 1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]ethanone?
1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]ethanone has a molecular weight of 534.65 g/mol, XLogP of 2.36, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]ethanone is sourced from PubChem (CID 24944900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).