1-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide

C22H24FN3O4 — CID 46589077

IUPAC1-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCN(C)C(CNC(=O)C1CC(=O)N(c2ccc3c(c2)OCO3)C1)c1cccc(F)c1
InChIInChI=1S/C22H24FN3O4/c1-25(2)18(14-4-3-5-16(23)8-14)11-24-22(28)15-9-21(27)26(12-15)17-6-7-19-20(10-17)30-13-29-19/h3-8,10,15,18H,9,11-13H2,1-2H3,(H,24,28)
InChIKeyHIABIGHFNXRDDF-UHFFFAOYSA-N
MW413.45 g/mol
LogP2.33
Rot. Bonds6

About 1-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide

1-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 46589077) has the molecular formula C22H24FN3O4 and a molecular weight of 413.45 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID46589077
Molecular FormulaC22H24FN3O4
Molecular Weight413.45 g/mol
Exact Mass413.18
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCN(C)C(CNC(=O)C1CC(=O)N(c2ccc3c(c2)OCO3)C1)c1cccc(F)c1
InChIInChI=1S/C22H24FN3O4/c1-25(2)18(14-4-3-5-16(23)8-14)11-24-22(28)15-9-21(27)26(12-15)17-6-7-19-20(10-17)30-13-29-19/h3-8,10,15,18H,9,11-13H2,1-2H3,(H,24,28)
InChIKeyHIABIGHFNXRDDF-UHFFFAOYSA-N
XLogP2.33
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 39958266
(3R)-N-[(2R)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 39958270
N-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 110626565
1-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 84503527
N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55949729
N-(2-amino-2-phenylethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 119528051
1-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)-5-oxopyrrolidine-3-carboxamide
CID 108803813
1-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)-3-phenylpropyl]-5-oxopyrrolidine-3-carboxamide
CID 43067669
1-(1,3-benzodioxol-5-yl)-N-[2-(1H-indol-3-yl)-2-phenylethyl]-5-oxopyrrolidine-3-carboxamide
CID 46589659
1-(1,3-benzodioxol-5-yl)-5-oxo-N-pentylpyrrolidine-3-carboxamide
CID 84503542
1-(1,3-benzodioxol-5-yl)-N-(1,1-diphenylpropan-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 46432040
1-(1,3-benzodioxol-5-yl)-5-oxo-N-[1-oxo-1-(1-phenylethylamino)propan-2-yl]pyrrolidine-3-carboxamide
CID 4906200

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide (CID 46589077) is 1-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide is CN(C)C(CNC(=O)C1CC(=O)N(c2ccc3c(c2)OCO3)C1)c1cccc(F)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is HIABIGHFNXRDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O4/c1-25(2)18(14-4-3-5-16(23)8-14)11-24-22(28)15-9-21(27)26(12-15)17-6-7-19-20(10-17)30-13-29-19/h3-8,10,15,18H,9,11-13H2,1-2H3,(H,24,28).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
1-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 413.45 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 46589077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).