4-[1-[3-(methoxymethoxy)-5-(trifluoromethyl)phenyl]indazol-5-yl]piperazine-1-carboxylic acid

C21H21F3N4O4 — CID 174185429

IUPAC4-[1-[3-(methoxymethoxy)-5-(trifluoromethyl)phenyl]indazol-5-yl]piperazine-1-carboxylic acid
SMILESCOCOc1cc(-n2ncc3cc(N4CCN(C(=O)O)CC4)ccc32)cc(C(F)(F)F)c1
InChIInChI=1S/C21H21F3N4O4/c1-31-13-32-18-10-15(21(22,23)24)9-17(11-18)28-19-3-2-16(8-14(19)12-25-28)26-4-6-27(7-5-26)20(29)30/h2-3,8-12H,4-7,13H2,1H3,(H,29,30)
InChIKeyVJVXMAGLYPLGTK-UHFFFAOYSA-N
MW450.42 g/mol
LogP3.83
Rot. Bonds5

About 4-[1-[3-(methoxymethoxy)-5-(trifluoromethyl)phenyl]indazol-5-yl]piperazine-1-carboxylic acid

4-[1-[3-(methoxymethoxy)-5-(trifluoromethyl)phenyl]indazol-5-yl]piperazine-1-carboxylic acid (PubChem CID 174185429) has the molecular formula C21H21F3N4O4 and a molecular weight of 450.42 g/mol. Its IUPAC name is 4-[1-[3-(methoxymethoxy)-5-(trifluoromethyl)phenyl]indazol-5-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-[3-(methoxymethoxy)-5-(trifluoromethyl)phenyl]indazol-5-yl]piperazine-1-carboxylic acid
PubChem CID174185429
Molecular FormulaC21H21F3N4O4
Molecular Weight450.42 g/mol
Exact Mass450.15
IUPAC Name4-[1-[3-(methoxymethoxy)-5-(trifluoromethyl)phenyl]indazol-5-yl]piperazine-1-carboxylic acid
SMILESCOCOc1cc(-n2ncc3cc(N4CCN(C(=O)O)CC4)ccc32)cc(C(F)(F)F)c1
InChIInChI=1S/C21H21F3N4O4/c1-31-13-32-18-10-15(21(22,23)24)9-17(11-18)28-19-3-2-16(8-14(19)12-25-28)26-4-6-27(7-5-26)20(29)30/h2-3,8-12H,4-7,13H2,1H3,(H,29,30)
InChIKeyVJVXMAGLYPLGTK-UHFFFAOYSA-N
XLogP3.83
TPSA80.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-5-(4-methylsulfonylpiperazin-1-yl)indazole
CID 163234279
4-[6-(2-methoxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylic acid
CID 155272504
[2-(4-methoxyphenyl)-5-methylpyrazol-3-yl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 10411191
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
CID 55917636
4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 171778967
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 7274685
4-(3-chloroisoquinolin-6-yl)piperazine-1-carboxylic acid
CID 87799589
[3-(2-methoxyethoxy)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 55997430
2-phenoxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 3554555
4-(3-carbamoylquinolin-7-yl)piperazine-1-carboxylic acid
CID 90014697
4-[1-tri(propan-2-yl)silylindol-5-yl]piperazine-1-carboxylic acid
CID 22674230
5-bromo-1-[4-fluoro-3-(methoxymethoxy)phenyl]indazole
CID 163233959

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(methoxymethoxy)-5-(trifluoromethyl)phenyl]indazol-5-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[1-[3-(methoxymethoxy)-5-(trifluoromethyl)phenyl]indazol-5-yl]piperazine-1-carboxylic acid (CID 174185429) is 4-[1-[3-(methoxymethoxy)-5-(trifluoromethyl)phenyl]indazol-5-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[1-[3-(methoxymethoxy)-5-(trifluoromethyl)phenyl]indazol-5-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[1-[3-(methoxymethoxy)-5-(trifluoromethyl)phenyl]indazol-5-yl]piperazine-1-carboxylic acid is COCOc1cc(-n2ncc3cc(N4CCN(C(=O)O)CC4)ccc32)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[1-[3-(methoxymethoxy)-5-(trifluoromethyl)phenyl]indazol-5-yl]piperazine-1-carboxylic acid?
The InChIKey is VJVXMAGLYPLGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O4/c1-31-13-32-18-10-15(21(22,23)24)9-17(11-18)28-19-3-2-16(8-14(19)12-25-28)26-4-6-27(7-5-26)20(29)30/h2-3,8-12H,4-7,13H2,1H3,(H,29,30).
What are the key properties of 4-[1-[3-(methoxymethoxy)-5-(trifluoromethyl)phenyl]indazol-5-yl]piperazine-1-carboxylic acid?
4-[1-[3-(methoxymethoxy)-5-(trifluoromethyl)phenyl]indazol-5-yl]piperazine-1-carboxylic acid has a molecular weight of 450.42 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(methoxymethoxy)-5-(trifluoromethyl)phenyl]indazol-5-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 174185429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).