2,2-difluoro-N-[[3-(2-methoxy-5-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide

C19H16F2N4O4 — CID 158501884

IUPAC2,2-difluoro-N-[[3-(2-methoxy-5-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide
SMILESCOc1ccc(C)cc1-c1n[nH]c(CNC(=O)c2cccc3c2OC(F)(F)O3)n1
InChIInChI=1S/C19H16F2N4O4/c1-10-6-7-13(27-2)12(8-10)17-23-15(24-25-17)9-22-18(26)11-4-3-5-14-16(11)29-19(20,21)28-14/h3-8H,9H2,1-2H3,(H,22,26)(H,23,24,25)
InChIKeyQEBBETJEEPABMR-UHFFFAOYSA-N
MW402.36 g/mol
LogP3.04
Rot. Bonds5

About 2,2-difluoro-N-[[3-(2-methoxy-5-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide

2,2-difluoro-N-[[3-(2-methoxy-5-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide (PubChem CID 158501884) has the molecular formula C19H16F2N4O4 and a molecular weight of 402.36 g/mol. Its IUPAC name is 2,2-difluoro-N-[[3-(2-methoxy-5-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide.

Molecular Properties

Compound Name2,2-difluoro-N-[[3-(2-methoxy-5-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide
PubChem CID158501884
Molecular FormulaC19H16F2N4O4
Molecular Weight402.36 g/mol
Exact Mass402.11
IUPAC Name2,2-difluoro-N-[[3-(2-methoxy-5-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide
SMILESCOc1ccc(C)cc1-c1n[nH]c(CNC(=O)c2cccc3c2OC(F)(F)O3)n1
InChIInChI=1S/C19H16F2N4O4/c1-10-6-7-13(27-2)12(8-10)17-23-15(24-25-17)9-22-18(26)11-4-3-5-14-16(11)29-19(20,21)28-14/h3-8H,9H2,1-2H3,(H,22,26)(H,23,24,25)
InChIKeyQEBBETJEEPABMR-UHFFFAOYSA-N
XLogP3.04
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.36
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(difluoromethoxy)-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 156565671
2-(difluoromethoxy)-N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 156574608
2,2-difluoro-N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide
CID 156574609
5-cyano-2-(difluoromethoxy)-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 156574669
N-{2-[5-(2H-1,3-Benzodioxol-5-YL)-1H-1,2,4-triazol-3-YL]ethyl}-3-fluoro-4-methylbenzamide
CID 53090229
2-(difluoromethoxy)-N-[[3-(5-hydroxy-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 156565638
N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide
CID 156565643
2-(difluoromethoxy)-N-[[3-(2-hydroxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 156565644
2-(difluoromethoxy)-N-[[3-(3-hydroxy-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 156565657
2-(difluoromethoxy)-5-fluoro-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 156565658
2-(difluoromethoxy)-N-[[3-(2,3-dihydroxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 156565668
2-(difluoromethoxy)-3-fluoro-N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 156565679

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[[3-(2-methoxy-5-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide?
The IUPAC name of 2,2-difluoro-N-[[3-(2-methoxy-5-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide (CID 158501884) is 2,2-difluoro-N-[[3-(2-methoxy-5-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide.
What is the SMILES notation for 2,2-difluoro-N-[[3-(2-methoxy-5-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide?
The canonical SMILES for 2,2-difluoro-N-[[3-(2-methoxy-5-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide is COc1ccc(C)cc1-c1n[nH]c(CNC(=O)c2cccc3c2OC(F)(F)O3)n1.
What is the InChIKey of 2,2-difluoro-N-[[3-(2-methoxy-5-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide?
The InChIKey is QEBBETJEEPABMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N4O4/c1-10-6-7-13(27-2)12(8-10)17-23-15(24-25-17)9-22-18(26)11-4-3-5-14-16(11)29-19(20,21)28-14/h3-8H,9H2,1-2H3,(H,22,26)(H,23,24,25).
What are the key properties of 2,2-difluoro-N-[[3-(2-methoxy-5-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide?
2,2-difluoro-N-[[3-(2-methoxy-5-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide has a molecular weight of 402.36 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[[3-(2-methoxy-5-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide is sourced from PubChem (CID 158501884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).