1-[(2,6-difluorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyltriazole-4-carboxamide

C21H22F2N4O3 — CID 25461271

IUPAC1-[(2,6-difluorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyltriazole-4-carboxamide
SMILESCOc1ccc(CCN(C)C(=O)c2cn(Cc3c(F)cccc3F)nn2)cc1OC
InChIInChI=1S/C21H22F2N4O3/c1-26(10-9-14-7-8-19(29-2)20(11-14)30-3)21(28)18-13-27(25-24-18)12-15-16(22)5-4-6-17(15)23/h4-8,11,13H,9-10,12H2,1-3H3
InChIKeyIJJGASRJSQACFI-UHFFFAOYSA-N
MW416.43 g/mol
LogP2.94
Rot. Bonds8

About 1-[(2,6-difluorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyltriazole-4-carboxamide

1-[(2,6-difluorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyltriazole-4-carboxamide (PubChem CID 25461271) has the molecular formula C21H22F2N4O3 and a molecular weight of 416.43 g/mol. Its IUPAC name is 1-[(2,6-difluorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2,6-difluorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyltriazole-4-carboxamide
PubChem CID25461271
Molecular FormulaC21H22F2N4O3
Molecular Weight416.43 g/mol
Exact Mass416.17
IUPAC Name1-[(2,6-difluorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyltriazole-4-carboxamide
SMILESCOc1ccc(CCN(C)C(=O)c2cn(Cc3c(F)cccc3F)nn2)cc1OC
InChIInChI=1S/C21H22F2N4O3/c1-26(10-9-14-7-8-19(29-2)20(11-14)30-3)21(28)18-13-27(25-24-18)12-15-16(22)5-4-6-17(15)23/h4-8,11,13H,9-10,12H2,1-3H3
InChIKeyIJJGASRJSQACFI-UHFFFAOYSA-N
XLogP2.94
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2,6-difluorophenyl)methyl]-N-methyl-N-(2-phenylethyl)triazole-4-carboxamide
CID 56885967
4-[(Z)-[3-[(2,6-difluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbenzamide
CID 42871416
1-[(2,6-difluorophenyl)methyl]-N-[2-(2,3-dimethoxyphenyl)ethyl]triazole-4-carboxamide
CID 42287454
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(naphthalen-1-ylmethyl)triazole-4-carboxamide
CID 42358241
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(trifluoromethyl)benzamide
CID 42695653
1-[(2-fluorophenyl)methyl]-N-methyl-N-(2-phenoxyethyl)triazole-4-carboxamide
CID 25277558
1-[(2-fluorophenyl)methyl]-N-methyl-N-[(4-methylphenyl)methyl]triazole-4-carboxamide
CID 25449687
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1H-indazole-3-carboxamide
CID 26826397
N-[2-(3,4-dimethoxyphenyl)ethyl]-7-(4-fluorophenyl)-N-methyl-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 42877273
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-phenoxybenzamide
CID 9468502
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-methylsulfonylbenzamide
CID 26826251
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 42856358

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-difluorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyltriazole-4-carboxamide?
The IUPAC name of 1-[(2,6-difluorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyltriazole-4-carboxamide (CID 25461271) is 1-[(2,6-difluorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[(2,6-difluorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[(2,6-difluorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyltriazole-4-carboxamide is COc1ccc(CCN(C)C(=O)c2cn(Cc3c(F)cccc3F)nn2)cc1OC.
What is the InChIKey of 1-[(2,6-difluorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyltriazole-4-carboxamide?
The InChIKey is IJJGASRJSQACFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O3/c1-26(10-9-14-7-8-19(29-2)20(11-14)30-3)21(28)18-13-27(25-24-18)12-15-16(22)5-4-6-17(15)23/h4-8,11,13H,9-10,12H2,1-3H3.
What are the key properties of 1-[(2,6-difluorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyltriazole-4-carboxamide?
1-[(2,6-difluorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyltriazole-4-carboxamide has a molecular weight of 416.43 g/mol, XLogP of 2.94, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-difluorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyltriazole-4-carboxamide is sourced from PubChem (CID 25461271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).