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

C19H15F3N4O4 — CID 166710378

IUPAC2,2-difluoro-N-[[3-(5-fluoro-2-methoxy-4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide
SMILESCOc1cc(C)c(F)cc1-c1n[nH]c(CNC(=O)c2cccc3c2OC(F)(F)O3)n1
InChIInChI=1S/C19H15F3N4O4/c1-9-6-14(28-2)11(7-12(9)20)17-24-15(25-26-17)8-23-18(27)10-4-3-5-13-16(10)30-19(21,22)29-13/h3-7H,8H2,1-2H3,(H,23,27)(H,24,25,26)
InChIKeyCXQMGWRPLRSHCZ-UHFFFAOYSA-N
MW420.35 g/mol
LogP3.18
Rot. Bonds5

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

2,2-difluoro-N-[[3-(5-fluoro-2-methoxy-4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide (PubChem CID 166710378) has the molecular formula C19H15F3N4O4 and a molecular weight of 420.35 g/mol. Its IUPAC name is 2,2-difluoro-N-[[3-(5-fluoro-2-methoxy-4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide.

Molecular Properties

Compound Name2,2-difluoro-N-[[3-(5-fluoro-2-methoxy-4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide
PubChem CID166710378
Molecular FormulaC19H15F3N4O4
Molecular Weight420.35 g/mol
Exact Mass420.10
IUPAC Name2,2-difluoro-N-[[3-(5-fluoro-2-methoxy-4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide
SMILESCOc1cc(C)c(F)cc1-c1n[nH]c(CNC(=O)c2cccc3c2OC(F)(F)O3)n1
InChIInChI=1S/C19H15F3N4O4/c1-9-6-14(28-2)11(7-12(9)20)17-24-15(25-26-17)8-23-18(27)10-4-3-5-13-16(10)30-19(21,22)29-13/h3-7H,8H2,1-2H3,(H,23,27)(H,24,25,26)
InChIKeyCXQMGWRPLRSHCZ-UHFFFAOYSA-N
XLogP3.18
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.35
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[[3-(5-fluoro-2-methoxy-4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide?
The IUPAC name of 2,2-difluoro-N-[[3-(5-fluoro-2-methoxy-4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide (CID 166710378) is 2,2-difluoro-N-[[3-(5-fluoro-2-methoxy-4-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-(5-fluoro-2-methoxy-4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide?
The canonical SMILES for 2,2-difluoro-N-[[3-(5-fluoro-2-methoxy-4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide is COc1cc(C)c(F)cc1-c1n[nH]c(CNC(=O)c2cccc3c2OC(F)(F)O3)n1.
What is the InChIKey of 2,2-difluoro-N-[[3-(5-fluoro-2-methoxy-4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide?
The InChIKey is CXQMGWRPLRSHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O4/c1-9-6-14(28-2)11(7-12(9)20)17-24-15(25-26-17)8-23-18(27)10-4-3-5-13-16(10)30-19(21,22)29-13/h3-7H,8H2,1-2H3,(H,23,27)(H,24,25,26).
What are the key properties of 2,2-difluoro-N-[[3-(5-fluoro-2-methoxy-4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide?
2,2-difluoro-N-[[3-(5-fluoro-2-methoxy-4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide has a molecular weight of 420.35 g/mol, XLogP of 3.18, 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-(5-fluoro-2-methoxy-4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide is sourced from PubChem (CID 166710378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).