1-(1,3-benzodioxol-5-yl)-5-oxo-N-(2,4,6-trichlorophenyl)pyrrolidine-3-carboxamide

C18H13Cl3N2O4 — CID 108791355

IUPAC1-(1,3-benzodioxol-5-yl)-5-oxo-N-(2,4,6-trichlorophenyl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1c(Cl)cc(Cl)cc1Cl)C1CC(=O)N(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C18H13Cl3N2O4/c19-10-4-12(20)17(13(21)5-10)22-18(25)9-3-16(24)23(7-9)11-1-2-14-15(6-11)27-8-26-14/h1-2,4-6,9H,3,7-8H2,(H,22,25)
InChIKeyFEWHJFQWCGDQMD-UHFFFAOYSA-N
MW427.67 g/mol
LogP4.37
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-5-oxo-N-(2,4,6-trichlorophenyl)pyrrolidine-3-carboxamide

1-(1,3-benzodioxol-5-yl)-5-oxo-N-(2,4,6-trichlorophenyl)pyrrolidine-3-carboxamide (PubChem CID 108791355) has the molecular formula C18H13Cl3N2O4 and a molecular weight of 427.67 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-5-oxo-N-(2,4,6-trichlorophenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-5-oxo-N-(2,4,6-trichlorophenyl)pyrrolidine-3-carboxamide
PubChem CID108791355
Molecular FormulaC18H13Cl3N2O4
Molecular Weight427.67 g/mol
Exact Mass425.99
IUPAC Name1-(1,3-benzodioxol-5-yl)-5-oxo-N-(2,4,6-trichlorophenyl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1c(Cl)cc(Cl)cc1Cl)C1CC(=O)N(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C18H13Cl3N2O4/c19-10-4-12(20)17(13(21)5-10)22-18(25)9-3-16(24)23(7-9)11-1-2-14-15(6-11)27-8-26-14/h1-2,4-6,9H,3,7-8H2,(H,22,25)
InChIKeyFEWHJFQWCGDQMD-UHFFFAOYSA-N
XLogP4.37
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.67
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbohydrazide
CID 75366107
(3S)-N-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 6553260
1-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108791215
1-(4-methylphenyl)-5-oxo-N-(2,4,6-trichlorophenyl)pyrrolidine-3-carboxamide
CID 108793691
N-(2-chloro-4,6-dimethylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 18077926
(3R)-N-(1,3-benzodioxol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 2458926
1-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108791219
(3R)-1-(1,3-benzodioxol-5-yl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 31888932
1-(1,3-benzodioxol-5-yl)-N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 55674632
(3R)-N-(3-chloro-2,6-diethylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 41136530
1-(1,3-benzodioxol-5-yl)-N-(4-chloro-2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46589182
1-(1,3-benzodioxol-5-yl)-5-oxo-N-(2-phenylphenyl)pyrrolidine-3-carboxamide
CID 55581670

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-oxo-N-(2,4,6-trichlorophenyl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-oxo-N-(2,4,6-trichlorophenyl)pyrrolidine-3-carboxamide (CID 108791355) is 1-(1,3-benzodioxol-5-yl)-5-oxo-N-(2,4,6-trichlorophenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-5-oxo-N-(2,4,6-trichlorophenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-5-oxo-N-(2,4,6-trichlorophenyl)pyrrolidine-3-carboxamide is O=C(Nc1c(Cl)cc(Cl)cc1Cl)C1CC(=O)N(c2ccc3c(c2)OCO3)C1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-5-oxo-N-(2,4,6-trichlorophenyl)pyrrolidine-3-carboxamide?
The InChIKey is FEWHJFQWCGDQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl3N2O4/c19-10-4-12(20)17(13(21)5-10)22-18(25)9-3-16(24)23(7-9)11-1-2-14-15(6-11)27-8-26-14/h1-2,4-6,9H,3,7-8H2,(H,22,25).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-5-oxo-N-(2,4,6-trichlorophenyl)pyrrolidine-3-carboxamide?
1-(1,3-benzodioxol-5-yl)-5-oxo-N-(2,4,6-trichlorophenyl)pyrrolidine-3-carboxamide has a molecular weight of 427.67 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-5-oxo-N-(2,4,6-trichlorophenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 108791355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).