1-(1,3-benzodioxol-5-yl)-N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide

C21H20ClN3O5 — CID 55674632

IUPAC1-(1,3-benzodioxol-5-yl)-N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide
SMILESCN(C)C(=O)c1cc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCO4)C2)ccc1Cl
InChIInChI=1S/C21H20ClN3O5/c1-24(2)21(28)15-8-13(3-5-16(15)22)23-20(27)12-7-19(26)25(10-12)14-4-6-17-18(9-14)30-11-29-17/h3-6,8-9,12H,7,10-11H2,1-2H3,(H,23,27)
InChIKeyUYDAIYRAPDMUEW-UHFFFAOYSA-N
MW429.86 g/mol
LogP2.76
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide

1-(1,3-benzodioxol-5-yl)-N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 55674632) has the molecular formula C21H20ClN3O5 and a molecular weight of 429.86 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID55674632
Molecular FormulaC21H20ClN3O5
Molecular Weight429.86 g/mol
Exact Mass429.11
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide
SMILESCN(C)C(=O)c1cc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCO4)C2)ccc1Cl
InChIInChI=1S/C21H20ClN3O5/c1-24(2)21(28)15-8-13(3-5-16(15)22)23-20(27)12-7-19(26)25(10-12)14-4-6-17-18(9-14)30-11-29-17/h3-6,8-9,12H,7,10-11H2,1-2H3,(H,23,27)
InChIKeyUYDAIYRAPDMUEW-UHFFFAOYSA-N
XLogP2.76
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.86
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108791215
(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-(3-chloro-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108791219
(3R)-N-(1,3-benzodioxol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 2458926
(3S)-N-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 6553260
1-(1,3-benzodioxol-5-yl)-N-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108803770
1-(1,3-benzodioxol-5-yl)-5-oxo-N-(2,4,6-trichlorophenyl)pyrrolidine-3-carboxamide
CID 108791355
N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 55674511
1-(1,3-benzodioxol-5-yl)-N-[5-(cyclopropanecarbonylamino)-2-methylphenyl]-5-oxopyrrolidine-3-carboxamide
CID 46478169
1-(1,3-benzodioxol-5-yl)-N-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 108791257
1-(1,3-benzodioxol-5-yl)-N-(4-ethylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 43060382
(3S)-N-(1,3-benzodioxol-5-yl)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9388404

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide (CID 55674632) is 1-(1,3-benzodioxol-5-yl)-N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide is CN(C)C(=O)c1cc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCO4)C2)ccc1Cl.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is UYDAIYRAPDMUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O5/c1-24(2)21(28)15-8-13(3-5-16(15)22)23-20(27)12-7-19(26)25(10-12)14-4-6-17-18(9-14)30-11-29-17/h3-6,8-9,12H,7,10-11H2,1-2H3,(H,23,27).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide?
1-(1,3-benzodioxol-5-yl)-N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 429.86 g/mol, XLogP of 2.76, 4 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-[4-chloro-3-(dimethylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 55674632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).