1-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(3-fluorophenyl)benzene-1,3-dicarboxamide

C22H17FN2O4 — CID 109054904

IUPAC1-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(3-fluorophenyl)benzene-1,3-dicarboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cccc(C(=O)Nc2cccc(F)c2)c1
InChIInChI=1S/C22H17FN2O4/c23-17-5-2-6-18(11-17)25-22(27)16-4-1-3-15(10-16)21(26)24-12-14-7-8-19-20(9-14)29-13-28-19/h1-11H,12-13H2,(H,24,26)(H,25,27)
InChIKeyLANZHHASFIEQJJ-UHFFFAOYSA-N
MW392.39 g/mol
LogP3.74
Rot. Bonds5

About 1-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(3-fluorophenyl)benzene-1,3-dicarboxamide

1-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(3-fluorophenyl)benzene-1,3-dicarboxamide (PubChem CID 109054904) has the molecular formula C22H17FN2O4 and a molecular weight of 392.39 g/mol. Its IUPAC name is 1-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(3-fluorophenyl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(3-fluorophenyl)benzene-1,3-dicarboxamide
PubChem CID109054904
Molecular FormulaC22H17FN2O4
Molecular Weight392.39 g/mol
Exact Mass392.12
IUPAC Name1-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(3-fluorophenyl)benzene-1,3-dicarboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cccc(C(=O)Nc2cccc(F)c2)c1
InChIInChI=1S/C22H17FN2O4/c23-17-5-2-6-18(11-17)25-22(27)16-4-1-3-15(10-16)21(26)24-12-14-7-8-19-20(9-14)29-13-28-19/h1-11H,12-13H2,(H,24,26)(H,25,27)
InChIKeyLANZHHASFIEQJJ-UHFFFAOYSA-N
XLogP3.74
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-N-(1,3-benzodioxol-5-yl)-1-N-[(4-fluorophenyl)methyl]benzene-1,3-dicarboxamide
CID 109054717
N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-fluorophenyl)oxamide
CID 3136649
3-N-(1,3-benzodioxol-5-yl)-1-N-(pyridin-4-ylmethyl)benzene-1,3-dicarboxamide
CID 109055244
1-N-(1,3-benzodioxol-5-ylmethyl)-4-N-phenylbenzene-1,4-dicarboxamide
CID 109047465
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-fluoroanilino)pyrimidine-5-carboxamide
CID 109258237
3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(3-methylphenyl)pyridine-3,5-dicarboxamide
CID 109105833
5-(1,3-benzodioxol-5-ylmethylamino)-N-(3-fluorophenyl)pyridine-2-carboxamide
CID 109190687
N-[3-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 20954955
1-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2-methylpropyl)benzene-1,3-dicarboxamide
CID 109051273
4-N-(1,3-benzodioxol-5-yl)-1-N-benzylbenzene-1,4-dicarboxamide
CID 109046758
1-N-(1,3-benzodioxol-5-yl)-3-N-(2,4-difluorophenyl)benzene-1,3-dicarboxamide
CID 109057767
1-(3-acetylphenyl)-3-(1,3-benzodioxol-5-ylmethyl)thiourea
CID 8626665

Frequently Asked Questions

What is the IUPAC name of 1-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(3-fluorophenyl)benzene-1,3-dicarboxamide?
The IUPAC name of 1-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(3-fluorophenyl)benzene-1,3-dicarboxamide (CID 109054904) is 1-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(3-fluorophenyl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(3-fluorophenyl)benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(3-fluorophenyl)benzene-1,3-dicarboxamide is O=C(NCc1ccc2c(c1)OCO2)c1cccc(C(=O)Nc2cccc(F)c2)c1.
What is the InChIKey of 1-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(3-fluorophenyl)benzene-1,3-dicarboxamide?
The InChIKey is LANZHHASFIEQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O4/c23-17-5-2-6-18(11-17)25-22(27)16-4-1-3-15(10-16)21(26)24-12-14-7-8-19-20(9-14)29-13-28-19/h1-11H,12-13H2,(H,24,26)(H,25,27).
What are the key properties of 1-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(3-fluorophenyl)benzene-1,3-dicarboxamide?
1-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(3-fluorophenyl)benzene-1,3-dicarboxamide has a molecular weight of 392.39 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(3-fluorophenyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 109054904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).