[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] 2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxylate

C22H22F3N3O5S — CID 17484960

IUPAC[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] 2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxylate
SMILESO=C(OCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cccnc1SCC(F)(F)F
InChIInChI=1S/C22H22F3N3O5S/c23-22(24,25)13-34-20-16(2-1-5-26-20)21(30)31-12-19(29)28-8-6-27(7-9-28)11-15-3-4-17-18(10-15)33-14-32-17/h1-5,10H,6-9,11-14H2
InChIKeyJEHWIFVQEJJOEP-UHFFFAOYSA-N
MW497.50 g/mol
LogP2.97
Rot. Bonds7

About [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] 2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxylate

[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] 2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxylate (PubChem CID 17484960) has the molecular formula C22H22F3N3O5S and a molecular weight of 497.50 g/mol. Its IUPAC name is [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] 2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] 2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxylate
PubChem CID17484960
Molecular FormulaC22H22F3N3O5S
Molecular Weight497.50 g/mol
Exact Mass497.12
IUPAC Name[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] 2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxylate
SMILESO=C(OCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cccnc1SCC(F)(F)F
InChIInChI=1S/C22H22F3N3O5S/c23-22(24,25)13-34-20-16(2-1-5-26-20)21(30)31-12-19(29)28-8-6-27(7-9-28)11-15-3-4-17-18(10-15)33-14-32-17/h1-5,10H,6-9,11-14H2
InChIKeyJEHWIFVQEJJOEP-UHFFFAOYSA-N
XLogP2.97
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.50
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] pyridine-3-carboxylate
CID 23971811
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyrimidin-2-yloxyethanone
CID 121086679
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenoxyethanone
CID 1112885
[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] 3-hydroxybenzoate
CID 16611221
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-isoquinolin-1-ylsulfanylethanone
CID 3244359
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyridin-2-ylethanone
CID 15055623
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethanone
CID 16597358
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenylsulfanylethanone
CID 4807041
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(4-fluorophenyl)methylsulfanyl]ethanone
CID 17460963
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[(3S)-oxolan-3-yl]oxy-3-pyridinyl]methanone
CID 124877993
[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 16575466
[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate
CID 16611500

Frequently Asked Questions

What is the IUPAC name of [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] 2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxylate?
The IUPAC name of [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] 2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxylate (CID 17484960) is [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] 2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxylate.
What is the SMILES notation for [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] 2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxylate?
The canonical SMILES for [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] 2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxylate is O=C(OCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cccnc1SCC(F)(F)F.
What is the InChIKey of [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] 2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxylate?
The InChIKey is JEHWIFVQEJJOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O5S/c23-22(24,25)13-34-20-16(2-1-5-26-20)21(30)31-12-19(29)28-8-6-27(7-9-28)11-15-3-4-17-18(10-15)33-14-32-17/h1-5,10H,6-9,11-14H2.
What are the key properties of [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] 2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxylate?
[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] 2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxylate has a molecular weight of 497.50 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] 2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxylate is sourced from PubChem (CID 17484960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).