1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxamide

C22H21FN2O3 — CID 55595431

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCc2cccc(F)c2)c(C)n1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H21FN2O3/c1-14-10-19(22(26)24-13-16-4-3-5-17(23)11-16)15(2)25(14)18-6-7-20-21(12-18)28-9-8-27-20/h3-7,10-12H,8-9,13H2,1-2H3,(H,24,26)
InChIKeyDEFQBOHAXKOKAO-UHFFFAOYSA-N
MW380.42 g/mol
LogP3.93
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxamide

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxamide (PubChem CID 55595431) has the molecular formula C22H21FN2O3 and a molecular weight of 380.42 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxamide
PubChem CID55595431
Molecular FormulaC22H21FN2O3
Molecular Weight380.42 g/mol
Exact Mass380.15
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCc2cccc(F)c2)c(C)n1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H21FN2O3/c1-14-10-19(22(26)24-13-16-4-3-5-17(23)11-16)15(2)25(14)18-6-7-20-21(12-18)28-9-8-27-20/h3-7,10-12H,8-9,13H2,1-2H3,(H,24,26)
InChIKeyDEFQBOHAXKOKAO-UHFFFAOYSA-N
XLogP3.93
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-(thiophen-3-ylmethyl)pyrrole-3-carboxamide
CID 55689207
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-propylpyrrole-3-carboxamide
CID 35561848
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-phenylmethoxypyrrole-3-carboxamide
CID 55567277
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-methoxy-3-pyridinyl)methyl]-2,5-dimethylpyrrole-3-carboxamide
CID 37484710
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(N,3-dimethylanilino)ethyl]-2,5-dimethylpyrrole-3-carboxamide
CID 166380897
N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxamide
CID 75394998
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(dimethylcarbamoyl)phenyl]-2,5-dimethylpyrrole-3-carboxamide
CID 35751971
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpyrrole-3-carboxamide
CID 55992821
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxamide
CID 167829729
N-(1-benzylpiperidin-4-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxamide
CID 35558175
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2,5-dimethylpyrrole-3-carboxamide
CID 78849538
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]pyrrole-3-carboxamide
CID 55963359

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxamide?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxamide (CID 55595431) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxamide.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxamide?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxamide is Cc1cc(C(=O)NCc2cccc(F)c2)c(C)n1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxamide?
The InChIKey is DEFQBOHAXKOKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O3/c1-14-10-19(22(26)24-13-16-4-3-5-17(23)11-16)15(2)25(14)18-6-7-20-21(12-18)28-9-8-27-20/h3-7,10-12H,8-9,13H2,1-2H3,(H,24,26).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxamide?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxamide has a molecular weight of 380.42 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 55595431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).