2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone

C20H24F2N4O3 — CID 60500061

IUPAC2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
SMILESCN(CC(=O)N1CCCC1c1ccc2c(c1)OCCO2)Cc1nccn1C(F)F
InChIInChI=1S/C20H24F2N4O3/c1-24(12-18-23-6-8-26(18)20(21)22)13-19(27)25-7-2-3-15(25)14-4-5-16-17(11-14)29-10-9-28-16/h4-6,8,11,15,20H,2-3,7,9-10,12-13H2,1H3
InChIKeyUEDRVMAWDWRJPZ-UHFFFAOYSA-N
MW406.43 g/mol
LogP2.84
Rot. Bonds6

About 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone

2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone (PubChem CID 60500061) has the molecular formula C20H24F2N4O3 and a molecular weight of 406.43 g/mol. Its IUPAC name is 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
PubChem CID60500061
Molecular FormulaC20H24F2N4O3
Molecular Weight406.43 g/mol
Exact Mass406.18
IUPAC Name2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
SMILESCN(CC(=O)N1CCCC1c1ccc2c(c1)OCCO2)Cc1nccn1C(F)F
InChIInChI=1S/C20H24F2N4O3/c1-24(12-18-23-6-8-26(18)20(21)22)13-19(27)25-7-2-3-15(25)14-4-5-16-17(11-14)29-10-9-28-16/h4-6,8,11,15,20H,2-3,7,9-10,12-13H2,1H3
InChIKeyUEDRVMAWDWRJPZ-UHFFFAOYSA-N
XLogP2.84
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]ethanone
CID 60500161
3-[[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119911598
2-[(4-chlorophenyl)methyl-methylamino]-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 9348293
1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]ethanone
CID 9348597
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[methyl-(4-methylcyclohexyl)amino]ethanone
CID 17477504
2-chloro-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 4961580
2-[[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]-N-(2,6-dimethylphenyl)acetamide
CID 40817160
1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 41143542
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 43033918
2-[1-(2-chlorophenyl)ethyl-methylamino]-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 60505573
1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[methyl(naphthalen-2-yl)amino]ethanone
CID 9348494
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 56813210

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone (CID 60500061) is 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone is CN(CC(=O)N1CCCC1c1ccc2c(c1)OCCO2)Cc1nccn1C(F)F.
What is the InChIKey of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is UEDRVMAWDWRJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N4O3/c1-24(12-18-23-6-8-26(18)20(21)22)13-19(27)25-7-2-3-15(25)14-4-5-16-17(11-14)29-10-9-28-16/h4-6,8,11,15,20H,2-3,7,9-10,12-13H2,1H3.
What are the key properties of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone?
2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 406.43 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 60500061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).