1-(1,3-benzodioxol-5-ylmethyl)-N-[3-(dimethylamino)-1-(4-fluorophenyl)propyl]-5-oxopyrrolidine-2-carboxamide

C24H28FN3O4 — CID 91955279

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-N-[3-(dimethylamino)-1-(4-fluorophenyl)propyl]-5-oxopyrrolidine-2-carboxamide
SMILESCN(C)CCC(NC(=O)C1CCC(=O)N1Cc1ccc2c(c1)OCO2)c1ccc(F)cc1
InChIInChI=1S/C24H28FN3O4/c1-27(2)12-11-19(17-4-6-18(25)7-5-17)26-24(30)20-8-10-23(29)28(20)14-16-3-9-21-22(13-16)32-15-31-21/h3-7,9,13,19-20H,8,10-12,14-15H2,1-2H3,(H,26,30)
InChIKeyDXUUNUZHQUHWCG-UHFFFAOYSA-N
MW441.50 g/mol
LogP2.85
Rot. Bonds8

About 1-(1,3-benzodioxol-5-ylmethyl)-N-[3-(dimethylamino)-1-(4-fluorophenyl)propyl]-5-oxopyrrolidine-2-carboxamide

1-(1,3-benzodioxol-5-ylmethyl)-N-[3-(dimethylamino)-1-(4-fluorophenyl)propyl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 91955279) has the molecular formula C24H28FN3O4 and a molecular weight of 441.50 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-N-[3-(dimethylamino)-1-(4-fluorophenyl)propyl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-N-[3-(dimethylamino)-1-(4-fluorophenyl)propyl]-5-oxopyrrolidine-2-carboxamide
PubChem CID91955279
Molecular FormulaC24H28FN3O4
Molecular Weight441.50 g/mol
Exact Mass441.21
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-N-[3-(dimethylamino)-1-(4-fluorophenyl)propyl]-5-oxopyrrolidine-2-carboxamide
SMILESCN(C)CCC(NC(=O)C1CCC(=O)N1Cc1ccc2c(c1)OCO2)c1ccc(F)cc1
InChIInChI=1S/C24H28FN3O4/c1-27(2)12-11-19(17-4-6-18(25)7-5-17)26-24(30)20-8-10-23(29)28(20)14-16-3-9-21-22(13-16)32-15-31-21/h3-7,9,13,19-20H,8,10-12,14-15H2,1-2H3,(H,26,30)
InChIKeyDXUUNUZHQUHWCG-UHFFFAOYSA-N
XLogP2.85
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-5-oxo-N-pentan-2-ylpyrrolidine-2-carboxamide
CID 91955532
1-(1,3-benzodioxol-5-ylmethyl)-N-tert-butyl-5-oxopyrrolidine-2-carboxamide
CID 91955505
1-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-5-oxopyrrolidine-2-carboxamide
CID 91955231
1-(1,3-benzodioxol-5-ylmethyl)-N-butyl-5-oxopyrrolidine-2-carboxamide
CID 91955392
1-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxyethyl)-N-methyl-5-oxopyrrolidine-2-carboxamide
CID 91955498
1-(1,3-benzodioxol-5-ylmethyl)-N-cycloheptyl-5-oxopyrrolidine-2-carboxamide
CID 91955262
1-(1,3-benzodioxol-5-ylmethyl)-N-(4-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide
CID 91955360
1-(1,3-benzodioxol-5-ylmethyl)-N-(2,4-dimethylphenyl)-5-oxopyrrolidine-2-carboxamide
CID 91955363
1-(1,3-benzodioxol-5-ylmethyl)-5-(4-methylpiperidine-1-carbonyl)pyrrolidin-2-one
CID 91955462
1-(1,3-benzodioxol-5-ylmethyl)-N-[4-(methylcarbamoyl)phenyl]-5-oxopyrrolidine-2-carboxamide
CID 91955285
1-(1,3-benzodioxol-5-ylmethyl)-5-oxo-N-(2-pentan-3-ylpyrazol-3-yl)pyrrolidine-2-carboxamide
CID 91955273
1-(1,3-benzodioxol-5-ylmethyl)-N-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide
CID 91955432

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-N-[3-(dimethylamino)-1-(4-fluorophenyl)propyl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-N-[3-(dimethylamino)-1-(4-fluorophenyl)propyl]-5-oxopyrrolidine-2-carboxamide (CID 91955279) is 1-(1,3-benzodioxol-5-ylmethyl)-N-[3-(dimethylamino)-1-(4-fluorophenyl)propyl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-N-[3-(dimethylamino)-1-(4-fluorophenyl)propyl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-N-[3-(dimethylamino)-1-(4-fluorophenyl)propyl]-5-oxopyrrolidine-2-carboxamide is CN(C)CCC(NC(=O)C1CCC(=O)N1Cc1ccc2c(c1)OCO2)c1ccc(F)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-N-[3-(dimethylamino)-1-(4-fluorophenyl)propyl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is DXUUNUZHQUHWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O4/c1-27(2)12-11-19(17-4-6-18(25)7-5-17)26-24(30)20-8-10-23(29)28(20)14-16-3-9-21-22(13-16)32-15-31-21/h3-7,9,13,19-20H,8,10-12,14-15H2,1-2H3,(H,26,30).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-N-[3-(dimethylamino)-1-(4-fluorophenyl)propyl]-5-oxopyrrolidine-2-carboxamide?
1-(1,3-benzodioxol-5-ylmethyl)-N-[3-(dimethylamino)-1-(4-fluorophenyl)propyl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 441.50 g/mol, XLogP of 2.85, 8 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-ylmethyl)-N-[3-(dimethylamino)-1-(4-fluorophenyl)propyl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 91955279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).