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

C24H37F3N4O4S — CID 68778893

IUPAC1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-[piperidin-2-yl-[3-(trifluoromethyl)phenyl]sulfonylmethoxy]ethanone
SMILESCN(C)CCCN1CCN(C(=O)COC(C2CCCCN2)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H37F3N4O4S/c1-29(2)11-6-12-30-13-15-31(16-14-30)22(32)18-35-23(21-9-3-4-10-28-21)36(33,34)20-8-5-7-19(17-20)24(25,26)27/h5,7-8,17,21,23,28H,3-4,6,9-16,18H2,1-2H3
InChIKeyMLGXAOPHPAUZJA-UHFFFAOYSA-N
MW534.65 g/mol
LogP2.06
Rot. Bonds10

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

1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-[piperidin-2-yl-[3-(trifluoromethyl)phenyl]sulfonylmethoxy]ethanone (PubChem CID 68778893) 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-[piperidin-2-yl-[3-(trifluoromethyl)phenyl]sulfonylmethoxy]ethanone.

Molecular Properties

Compound Name1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-[piperidin-2-yl-[3-(trifluoromethyl)phenyl]sulfonylmethoxy]ethanone
PubChem CID68778893
Molecular FormulaC24H37F3N4O4S
Molecular Weight534.65 g/mol
Exact Mass534.25
IUPAC Name1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-[piperidin-2-yl-[3-(trifluoromethyl)phenyl]sulfonylmethoxy]ethanone
SMILESCN(C)CCCN1CCN(C(=O)COC(C2CCCCN2)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H37F3N4O4S/c1-29(2)11-6-12-30-13-15-31(16-14-30)22(32)18-35-23(21-9-3-4-10-28-21)36(33,34)20-8-5-7-19(17-20)24(25,26)27/h5,7-8,17,21,23,28H,3-4,6,9-16,18H2,1-2H3
InChIKeyMLGXAOPHPAUZJA-UHFFFAOYSA-N
XLogP2.06
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.65
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

N1-(2-(1-((4-fluoro-3-methylphenyl)sulfonyl)piperidin-2-yl)ethyl)-N2-(2-morpholinoethyl)oxalamide
CID 18574545
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
1-[4-(1-Methylpiperidin-4-yl)piperazin-1-yl]-2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]ethanone
CID 25114078
1-Morpholin-4-yl-2-[[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]amino]ethanone
CID 51041587
6-[1-[3-(Trifluoromethyl)phenyl]sulfonylpropan-2-yl]morpholin-3-one
CID 67131302
6-[2-[3-(Trifluoromethyl)phenyl]sulfonylpropyl]morpholin-3-one
CID 67131303
1-[4-(1-Methylpiperidin-4-yl)piperazin-1-yl]-2-[piperidin-2-yl-[3-(trifluoromethyl)phenyl]sulfonylmethoxy]ethanone
CID 68777020
1-(4-Benzyl-4-hydroxypiperidin-1-yl)-2-[piperidin-2-yl-[3-(trifluoromethyl)phenyl]sulfonylmethoxy]ethanone
CID 69322692
(4aR,8aS)-6-[(3R)-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-1-oxa-8-azaspiro[4.5]decane-8-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 163544100
2-[4-(1-Methylpiperidin-4-yl)piperazin-1-yl]-3-[piperidin-2-yl-[3-(trifluoromethyl)phenyl]sulfonylmethoxy]propanal
CID 174594052
N-[2-[(2R)-1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(2-morpholin-4-ylethyl)oxamide
CID 30673473

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-[piperidin-2-yl-[3-(trifluoromethyl)phenyl]sulfonylmethoxy]ethanone?
The IUPAC name of 1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-[piperidin-2-yl-[3-(trifluoromethyl)phenyl]sulfonylmethoxy]ethanone (CID 68778893) is 1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-[piperidin-2-yl-[3-(trifluoromethyl)phenyl]sulfonylmethoxy]ethanone.
What is the SMILES notation for 1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-[piperidin-2-yl-[3-(trifluoromethyl)phenyl]sulfonylmethoxy]ethanone?
The canonical SMILES for 1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-[piperidin-2-yl-[3-(trifluoromethyl)phenyl]sulfonylmethoxy]ethanone is CN(C)CCCN1CCN(C(=O)COC(C2CCCCN2)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-[piperidin-2-yl-[3-(trifluoromethyl)phenyl]sulfonylmethoxy]ethanone?
The InChIKey is MLGXAOPHPAUZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37F3N4O4S/c1-29(2)11-6-12-30-13-15-31(16-14-30)22(32)18-35-23(21-9-3-4-10-28-21)36(33,34)20-8-5-7-19(17-20)24(25,26)27/h5,7-8,17,21,23,28H,3-4,6,9-16,18H2,1-2H3.
What are the key properties of 1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-[piperidin-2-yl-[3-(trifluoromethyl)phenyl]sulfonylmethoxy]ethanone?
1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-[piperidin-2-yl-[3-(trifluoromethyl)phenyl]sulfonylmethoxy]ethanone has a molecular weight of 534.65 g/mol, XLogP of 2.06, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-[piperidin-2-yl-[3-(trifluoromethyl)phenyl]sulfonylmethoxy]ethanone is sourced from PubChem (CID 68778893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).