2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone

C20H23F3N2O3 — CID 112796709

IUPAC2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CN(C)CC2COc3ccccc3O2)c(C)n1CC(F)(F)F
InChIInChI=1S/C20H23F3N2O3/c1-13-8-16(14(2)25(13)12-20(21,22)23)17(26)10-24(3)9-15-11-27-18-6-4-5-7-19(18)28-15/h4-8,15H,9-12H2,1-3H3
InChIKeyRMNFPSWZFOLRHI-UHFFFAOYSA-N
MW396.41 g/mol
LogP3.62
Rot. Bonds6

About 2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone

2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone (PubChem CID 112796709) has the molecular formula C20H23F3N2O3 and a molecular weight of 396.41 g/mol. Its IUPAC name is 2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone
PubChem CID112796709
Molecular FormulaC20H23F3N2O3
Molecular Weight396.41 g/mol
Exact Mass396.17
IUPAC Name2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CN(C)CC2COc3ccccc3O2)c(C)n1CC(F)(F)F
InChIInChI=1S/C20H23F3N2O3/c1-13-8-16(14(2)25(13)12-20(21,22)23)17(26)10-24(3)9-15-11-27-18-6-4-5-7-19(18)28-15/h4-8,15H,9-12H2,1-3H3
InChIKeyRMNFPSWZFOLRHI-UHFFFAOYSA-N
XLogP3.62
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[furan-2-ylmethyl(methyl)amino]ethanone
CID 112798546
1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[2-hydroxyethyl(propyl)amino]ethanone
CID 78820478
1-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-piperidin-1-ium-1-ylethanone
CID 9249482
1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
CID 46519093
[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methylfuran-2-carboxylate
CID 18271732
[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 46822990
[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 3664752
1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-(2-fluorophenoxy)ethanone
CID 7892104
1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]ethanone
CID 86894661
[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 3993921
3-chloro-1-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
CID 2100546
1-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-(2,3-dimethylpyridin-1-ium-1-yl)ethanone
CID 8828239

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone?
The IUPAC name of 2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone (CID 112796709) is 2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone?
The canonical SMILES for 2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone is Cc1cc(C(=O)CN(C)CC2COc3ccccc3O2)c(C)n1CC(F)(F)F.
What is the InChIKey of 2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone?
The InChIKey is RMNFPSWZFOLRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N2O3/c1-13-8-16(14(2)25(13)12-20(21,22)23)17(26)10-24(3)9-15-11-27-18-6-4-5-7-19(18)28-15/h4-8,15H,9-12H2,1-3H3.
What are the key properties of 2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone?
2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone has a molecular weight of 396.41 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone is sourced from PubChem (CID 112796709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).