methyl 4-[2,4-bis(trifluoromethyl)imidazo[1,2-a][1,8]naphthyridin-9-yl]benzoate

C20H11F6N3O2 — CID 86577935

IUPACmethyl 4-[2,4-bis(trifluoromethyl)imidazo[1,2-a][1,8]naphthyridin-9-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cnc3ccc4c(C(F)(F)F)cc(C(F)(F)F)nc4n23)cc1
InChIInChI=1S/C20H11F6N3O2/c1-31-18(30)11-4-2-10(3-5-11)14-9-27-16-7-6-12-13(19(21,22)23)8-15(20(24,25)26)28-17(12)29(14)16/h2-9H,1H3
InChIKeyXBBQGJUTTHLZEP-UHFFFAOYSA-N
MW439.32 g/mol
LogP5.37
Rot. Bonds2

About methyl 4-[2,4-bis(trifluoromethyl)imidazo[1,2-a][1,8]naphthyridin-9-yl]benzoate

methyl 4-[2,4-bis(trifluoromethyl)imidazo[1,2-a][1,8]naphthyridin-9-yl]benzoate (PubChem CID 86577935) has the molecular formula C20H11F6N3O2 and a molecular weight of 439.32 g/mol. Its IUPAC name is methyl 4-[2,4-bis(trifluoromethyl)imidazo[1,2-a][1,8]naphthyridin-9-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2,4-bis(trifluoromethyl)imidazo[1,2-a][1,8]naphthyridin-9-yl]benzoate
PubChem CID86577935
Molecular FormulaC20H11F6N3O2
Molecular Weight439.32 g/mol
Exact Mass439.08
IUPAC Namemethyl 4-[2,4-bis(trifluoromethyl)imidazo[1,2-a][1,8]naphthyridin-9-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cnc3ccc4c(C(F)(F)F)cc(C(F)(F)F)nc4n23)cc1
InChIInChI=1S/C20H11F6N3O2/c1-31-18(30)11-4-2-10(3-5-11)14-9-27-16-7-6-12-13(19(21,22)23)8-15(20(24,25)26)28-17(12)29(14)16/h2-9H,1H3
InChIKeyXBBQGJUTTHLZEP-UHFFFAOYSA-N
XLogP5.37
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.32
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-((2'-Carboxybiphenyl-4-yl)methyl)-2-cyclopropyl-7-methyl-3H-imidazo(4,5-b)pyridine
CID 131857
Zolpidem carboxylic acid
CID 11966044
Methyl 4-(7-fluoro-6-pyridin-4-ylbenzimidazol-1-yl)benzoate
CID 146316027
2,7-Dimethyl-3-{[(4-methylbenzoyl)oxy]ethanimidoyl}imidazo[1,2-a]pyridine
CID 5524230
Methyl 4-[4-(4-fluorophenyl)-5-(4-pyridyl)-1H-imidazol-2-yl]-benzoate
CID 10133915
3-[N-(2-carbomethoxybenzyl)-5-indolyl]methyl-5,7-dimethyl-2-ethyl-3H-imidazo[4,5-b]pyridine
CID 11744592
Methyl 4-[3-[1-(5,7-difluoroquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]-2-fluorobenzoate
CID 86566601
Methyl 5-(3-cyclopropyl-6-fluoroimidazo[1,2-a]pyridin-2-yl)pyridine-3-carboxylate
CID 89471867
4-[2-[8-[(3-Fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]benzoic acid
CID 89523537
Methyl 2-fluoro-4-[3-[1-(7-fluoroquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]benzoate
CID 141370273
Methyl 2-fluoro-4-[3-[1-(7-methylquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]benzoate
CID 141370365
Methyl 2-fluoro-4-[3-[1-(5-methylquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]benzoate
CID 141370377

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2,4-bis(trifluoromethyl)imidazo[1,2-a][1,8]naphthyridin-9-yl]benzoate?
The IUPAC name of methyl 4-[2,4-bis(trifluoromethyl)imidazo[1,2-a][1,8]naphthyridin-9-yl]benzoate (CID 86577935) is methyl 4-[2,4-bis(trifluoromethyl)imidazo[1,2-a][1,8]naphthyridin-9-yl]benzoate.
What is the SMILES notation for methyl 4-[2,4-bis(trifluoromethyl)imidazo[1,2-a][1,8]naphthyridin-9-yl]benzoate?
The canonical SMILES for methyl 4-[2,4-bis(trifluoromethyl)imidazo[1,2-a][1,8]naphthyridin-9-yl]benzoate is COC(=O)c1ccc(-c2cnc3ccc4c(C(F)(F)F)cc(C(F)(F)F)nc4n23)cc1.
What is the InChIKey of methyl 4-[2,4-bis(trifluoromethyl)imidazo[1,2-a][1,8]naphthyridin-9-yl]benzoate?
The InChIKey is XBBQGJUTTHLZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F6N3O2/c1-31-18(30)11-4-2-10(3-5-11)14-9-27-16-7-6-12-13(19(21,22)23)8-15(20(24,25)26)28-17(12)29(14)16/h2-9H,1H3.
What are the key properties of methyl 4-[2,4-bis(trifluoromethyl)imidazo[1,2-a][1,8]naphthyridin-9-yl]benzoate?
methyl 4-[2,4-bis(trifluoromethyl)imidazo[1,2-a][1,8]naphthyridin-9-yl]benzoate has a molecular weight of 439.32 g/mol, XLogP of 5.37, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2,4-bis(trifluoromethyl)imidazo[1,2-a][1,8]naphthyridin-9-yl]benzoate is sourced from PubChem (CID 86577935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).