2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone

C24H30F2N2O5 — CID 55853111

IUPAC2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
SMILESCOc1ccc(C2CCCN2C(=O)CN(C)Cc2ccc(OC)c(OC(F)F)c2)c(OC)c1
InChIInChI=1S/C24H30F2N2O5/c1-27(14-16-7-10-20(31-3)22(12-16)33-24(25)26)15-23(29)28-11-5-6-19(28)18-9-8-17(30-2)13-21(18)32-4/h7-10,12-13,19,24H,5-6,11,14-15H2,1-4H3
InChIKeyFRKNBCIBHKRSSZ-UHFFFAOYSA-N
MW464.51 g/mol
LogP4.11
Rot. Bonds10

About 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone

2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone (PubChem CID 55853111) has the molecular formula C24H30F2N2O5 and a molecular weight of 464.51 g/mol. Its IUPAC name is 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
PubChem CID55853111
Molecular FormulaC24H30F2N2O5
Molecular Weight464.51 g/mol
Exact Mass464.21
IUPAC Name2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
SMILESCOc1ccc(C2CCCN2C(=O)CN(C)Cc2ccc(OC)c(OC(F)F)c2)c(OC)c1
InChIInChI=1S/C24H30F2N2O5/c1-27(14-16-7-10-20(31-3)22(12-16)33-24(25)26)15-23(29)28-11-5-6-19(28)18-9-8-17(30-2)13-21(18)32-4/h7-10,12-13,19,24H,5-6,11,14-15H2,1-4H3
InChIKeyFRKNBCIBHKRSSZ-UHFFFAOYSA-N
XLogP4.11
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methyl-methylamino]ethanone
CID 8793275
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]ethanone
CID 60509738
3-[[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanoic acid
CID 119912252
4-amino-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-methoxybutan-1-one
CID 120587380
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-(3-fluorophenyl)propan-1-one
CID 43048071
2-(4-aminophenyl)-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119693376
2-(2,4-dimethoxyphenyl)-N-[4-(4-methoxyphenyl)butan-2-yl]pyrrolidine-1-carboxamide
CID 60595713
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-fluoro-N-methylanilino)ethanone
CID 60505327
1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-(2,5-dimethylpyrrol-1-yl)propan-1-one
CID 124879737
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 73440076
3-[[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanenitrile
CID 78822271
2-[3-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylacetamide
CID 30829822

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone (CID 55853111) is 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone is COc1ccc(C2CCCN2C(=O)CN(C)Cc2ccc(OC)c(OC(F)F)c2)c(OC)c1.
What is the InChIKey of 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?
The InChIKey is FRKNBCIBHKRSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N2O5/c1-27(14-16-7-10-20(31-3)22(12-16)33-24(25)26)15-23(29)28-11-5-6-19(28)18-9-8-17(30-2)13-21(18)32-4/h7-10,12-13,19,24H,5-6,11,14-15H2,1-4H3.
What are the key properties of 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone has a molecular weight of 464.51 g/mol, XLogP of 4.11, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 55853111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).