1-[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]ethyl]-N-[(2-fluorophenyl)methyl]triazole-4-carboxamide

C22H24FN5O4 — CID 26326355

IUPAC1-[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]ethyl]-N-[(2-fluorophenyl)methyl]triazole-4-carboxamide
SMILESCOc1ccc(CC(=O)NCCn2cc(C(=O)NCc3ccccc3F)nn2)cc1OC
InChIInChI=1S/C22H24FN5O4/c1-31-19-8-7-15(11-20(19)32-2)12-21(29)24-9-10-28-14-18(26-27-28)22(30)25-13-16-5-3-4-6-17(16)23/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,24,29)(H,25,30)
InChIKeyBGRRHJSRRGJLKQ-UHFFFAOYSA-N
MW441.46 g/mol
LogP1.72
Rot. Bonds10

About 1-[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]ethyl]-N-[(2-fluorophenyl)methyl]triazole-4-carboxamide

1-[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]ethyl]-N-[(2-fluorophenyl)methyl]triazole-4-carboxamide (PubChem CID 26326355) has the molecular formula C22H24FN5O4 and a molecular weight of 441.46 g/mol. Its IUPAC name is 1-[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]ethyl]-N-[(2-fluorophenyl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]ethyl]-N-[(2-fluorophenyl)methyl]triazole-4-carboxamide
PubChem CID26326355
Molecular FormulaC22H24FN5O4
Molecular Weight441.46 g/mol
Exact Mass441.18
IUPAC Name1-[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]ethyl]-N-[(2-fluorophenyl)methyl]triazole-4-carboxamide
SMILESCOc1ccc(CC(=O)NCCn2cc(C(=O)NCc3ccccc3F)nn2)cc1OC
InChIInChI=1S/C22H24FN5O4/c1-31-19-8-7-15(11-20(19)32-2)12-21(29)24-9-10-28-14-18(26-27-28)22(30)25-13-16-5-3-4-6-17(16)23/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,24,29)(H,25,30)
InChIKeyBGRRHJSRRGJLKQ-UHFFFAOYSA-N
XLogP1.72
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-N'-[(2-fluorophenyl)methyl]propanediamide
CID 108946228
2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-[(2-fluorophenyl)methyl]acetamide
CID 108997641
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(naphthalen-1-ylmethyl)triazole-4-carboxamide
CID 42358241
N-[(3,4-dimethoxyphenyl)methyl]-5-[(2-fluorophenyl)methylamino]pyridine-2-carboxamide
CID 109189485
3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-[(2-fluorophenyl)methyl]propanamide
CID 109020704
1-[2-[[2-(2-methoxyphenyl)acetyl]amino]ethyl]-N-(1-thiophen-2-ylethyl)triazole-4-carboxamide
CID 45190447
N-[2-[4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]triazol-1-yl]ethyl]-2-(2-fluorophenyl)acetamide
CID 42449009
1-[(4-chlorophenyl)methyl]-N-[(3,4,5-trimethoxyphenyl)methyl]triazole-4-carboxamide
CID 25458811
1-[(2,6-difluorophenyl)methyl]-N-[2-(2,3-dimethoxyphenyl)ethyl]triazole-4-carboxamide
CID 42287454
2-(2-methoxyphenyl)-N-[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]ethyl]acetamide
CID 86263615
N'-[(3,4-dimethoxyphenyl)methyl]-N-[2-(2-fluorophenyl)ethyl]oxamide
CID 108985181
2-(3,4-dimethoxyphenyl)-N-[2-(2-fluorophenyl)-2-methoxypropyl]acetamide
CID 90599157

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]ethyl]-N-[(2-fluorophenyl)methyl]triazole-4-carboxamide?
The IUPAC name of 1-[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]ethyl]-N-[(2-fluorophenyl)methyl]triazole-4-carboxamide (CID 26326355) is 1-[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]ethyl]-N-[(2-fluorophenyl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]ethyl]-N-[(2-fluorophenyl)methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]ethyl]-N-[(2-fluorophenyl)methyl]triazole-4-carboxamide is COc1ccc(CC(=O)NCCn2cc(C(=O)NCc3ccccc3F)nn2)cc1OC.
What is the InChIKey of 1-[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]ethyl]-N-[(2-fluorophenyl)methyl]triazole-4-carboxamide?
The InChIKey is BGRRHJSRRGJLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O4/c1-31-19-8-7-15(11-20(19)32-2)12-21(29)24-9-10-28-14-18(26-27-28)22(30)25-13-16-5-3-4-6-17(16)23/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,24,29)(H,25,30).
What are the key properties of 1-[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]ethyl]-N-[(2-fluorophenyl)methyl]triazole-4-carboxamide?
1-[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]ethyl]-N-[(2-fluorophenyl)methyl]triazole-4-carboxamide has a molecular weight of 441.46 g/mol, XLogP of 1.72, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]ethyl]-N-[(2-fluorophenyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 26326355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).