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

C25H36ClF3N4O4S — CID 67453896

IUPAC2-[[1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone
SMILESCN1CCC(N2CCN(C(=O)COCC3CCCCN3S(=O)(=O)c3ccc(C(F)(F)F)cc3Cl)CC2)CC1
InChIInChI=1S/C25H36ClF3N4O4S/c1-30-10-7-20(8-11-30)31-12-14-32(15-13-31)24(34)18-37-17-21-4-2-3-9-33(21)38(35,36)23-6-5-19(16-22(23)26)25(27,28)29/h5-6,16,20-21H,2-4,7-15,17-18H2,1H3
InChIKeyRUPKBWYDAWARFQ-UHFFFAOYSA-N
MW581.10 g/mol
LogP3.16
Rot. Bonds7

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

2-[[1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone (PubChem CID 67453896) has the molecular formula C25H36ClF3N4O4S and a molecular weight of 581.10 g/mol. Its IUPAC name is 2-[[1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone
PubChem CID67453896
Molecular FormulaC25H36ClF3N4O4S
Molecular Weight581.10 g/mol
Exact Mass580.21
IUPAC Name2-[[1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone
SMILESCN1CCC(N2CCN(C(=O)COCC3CCCCN3S(=O)(=O)c3ccc(C(F)(F)F)cc3Cl)CC2)CC1
InChIInChI=1S/C25H36ClF3N4O4S/c1-30-10-7-20(8-11-30)31-12-14-32(15-13-31)24(34)18-37-17-21-4-2-3-9-33(21)38(35,36)23-6-5-19(16-22(23)26)25(27,28)29/h5-6,16,20-21H,2-4,7-15,17-18H2,1H3
InChIKeyRUPKBWYDAWARFQ-UHFFFAOYSA-N
XLogP3.16
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.10
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
2-[[1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone
CID 67453905
N-[(3S)-1-benzylpyrrolidin-3-yl]-2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]-N-methylacetamide
CID 67454289
2-[[1-[4-Chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone
CID 67454423
2-[[1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methoxy]-1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]ethanone
CID 67455153
2-[[1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone
CID 67455408
N-(1-benzylpyrrolidin-3-yl)-2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]-N-methylacetamide
CID 68781588
1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[[(3S)-4-[2-(trifluoromethyl)phenyl]sulfonylmorpholin-3-yl]methoxy]ethanone
CID 71057218
2-[[1-[2,5-Bis(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone
CID 87407483
2-[[(2S)-4,4-difluoro-1-(2,4,6-trichlorophenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone
CID 90757808

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[[1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone (CID 67453896) is 2-[[1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[[1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[[1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone is CN1CCC(N2CCN(C(=O)COCC3CCCCN3S(=O)(=O)c3ccc(C(F)(F)F)cc3Cl)CC2)CC1.
What is the InChIKey of 2-[[1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone?
The InChIKey is RUPKBWYDAWARFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36ClF3N4O4S/c1-30-10-7-20(8-11-30)31-12-14-32(15-13-31)24(34)18-37-17-21-4-2-3-9-33(21)38(35,36)23-6-5-19(16-22(23)26)25(27,28)29/h5-6,16,20-21H,2-4,7-15,17-18H2,1H3.
What are the key properties of 2-[[1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone?
2-[[1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone has a molecular weight of 581.10 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 67453896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).