N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-fluorophenyl)-N,5-dimethyltriazole-4-carboxamide

C20H19FN4O3 — CID 55597940

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-fluorophenyl)-N,5-dimethyltriazole-4-carboxamide
SMILESCc1c(C(=O)N(C)CC2COc3ccccc3O2)nnn1-c1ccc(F)cc1
InChIInChI=1S/C20H19FN4O3/c1-13-19(22-23-25(13)15-9-7-14(21)8-10-15)20(26)24(2)11-16-12-27-17-5-3-4-6-18(17)28-16/h3-10,16H,11-12H2,1-2H3
InChIKeyGUPKZVQFYUVHLU-UHFFFAOYSA-N
MW382.40 g/mol
LogP2.63
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-fluorophenyl)-N,5-dimethyltriazole-4-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-fluorophenyl)-N,5-dimethyltriazole-4-carboxamide (PubChem CID 55597940) has the molecular formula C20H19FN4O3 and a molecular weight of 382.40 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-fluorophenyl)-N,5-dimethyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-fluorophenyl)-N,5-dimethyltriazole-4-carboxamide
PubChem CID55597940
Molecular FormulaC20H19FN4O3
Molecular Weight382.40 g/mol
Exact Mass382.14
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-fluorophenyl)-N,5-dimethyltriazole-4-carboxamide
SMILESCc1c(C(=O)N(C)CC2COc3ccccc3O2)nnn1-c1ccc(F)cc1
InChIInChI=1S/C20H19FN4O3/c1-13-19(22-23-25(13)15-9-7-14(21)8-10-15)20(26)24(2)11-16-12-27-17-5-3-4-6-18(17)28-16/h3-10,16H,11-12H2,1-2H3
InChIKeyGUPKZVQFYUVHLU-UHFFFAOYSA-N
XLogP2.63
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-oxo-3-phenylphthalazine-1-carboxamide
CID 17450157
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,4-difluoro-N-methylbenzamide
CID 51144824
N-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-2-oxoethyl]-4-fluorobenzamide
CID 51162552
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-oxo-3H-phthalazine-1-carboxamide
CID 27793935
3-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylpyrazine-2-carboxamide
CID 42942619
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylisoquinoline-1-carboxamide
CID 95148453
1-(4-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 42924981
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-hydroxy-N-methylbenzamide
CID 43009601
4-bromo-5-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-1H-pyrazole-3-carboxamide
CID 48590148
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(1S)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]urea
CID 36509858
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methoxy-N-methylbenzamide
CID 51144792
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,2,4-trimethylbenzamide
CID 51144829

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-fluorophenyl)-N,5-dimethyltriazole-4-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-fluorophenyl)-N,5-dimethyltriazole-4-carboxamide (CID 55597940) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-fluorophenyl)-N,5-dimethyltriazole-4-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-fluorophenyl)-N,5-dimethyltriazole-4-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-fluorophenyl)-N,5-dimethyltriazole-4-carboxamide is Cc1c(C(=O)N(C)CC2COc3ccccc3O2)nnn1-c1ccc(F)cc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-fluorophenyl)-N,5-dimethyltriazole-4-carboxamide?
The InChIKey is GUPKZVQFYUVHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O3/c1-13-19(22-23-25(13)15-9-7-14(21)8-10-15)20(26)24(2)11-16-12-27-17-5-3-4-6-18(17)28-16/h3-10,16H,11-12H2,1-2H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-fluorophenyl)-N,5-dimethyltriazole-4-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-fluorophenyl)-N,5-dimethyltriazole-4-carboxamide has a molecular weight of 382.40 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-fluorophenyl)-N,5-dimethyltriazole-4-carboxamide is sourced from PubChem (CID 55597940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).