methyl 2-[1-butan-2-yl-4-oxo-7-(trifluoromethyl)cinnolin-3-yl]acetate

C16H17F3N2O3 — CID 163219154

IUPACmethyl 2-[1-butan-2-yl-4-oxo-7-(trifluoromethyl)cinnolin-3-yl]acetate
SMILESCCC(C)n1nc(CC(=O)OC)c(=O)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C16H17F3N2O3/c1-4-9(2)21-13-7-10(16(17,18)19)5-6-11(13)15(23)12(20-21)8-14(22)24-3/h5-7,9H,4,8H2,1-3H3
InChIKeyKJTAKHFRYBTHRV-UHFFFAOYSA-N
MW342.32 g/mol
LogP3.10
Rot. Bonds4

About methyl 2-[1-butan-2-yl-4-oxo-7-(trifluoromethyl)cinnolin-3-yl]acetate

methyl 2-[1-butan-2-yl-4-oxo-7-(trifluoromethyl)cinnolin-3-yl]acetate (PubChem CID 163219154) has the molecular formula C16H17F3N2O3 and a molecular weight of 342.32 g/mol. Its IUPAC name is methyl 2-[1-butan-2-yl-4-oxo-7-(trifluoromethyl)cinnolin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-butan-2-yl-4-oxo-7-(trifluoromethyl)cinnolin-3-yl]acetate
PubChem CID163219154
Molecular FormulaC16H17F3N2O3
Molecular Weight342.32 g/mol
Exact Mass342.12
IUPAC Namemethyl 2-[1-butan-2-yl-4-oxo-7-(trifluoromethyl)cinnolin-3-yl]acetate
SMILESCCC(C)n1nc(CC(=O)OC)c(=O)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C16H17F3N2O3/c1-4-9(2)21-13-7-10(16(17,18)19)5-6-11(13)15(23)12(20-21)8-14(22)24-3/h5-7,9H,4,8H2,1-3H3
InChIKeyKJTAKHFRYBTHRV-UHFFFAOYSA-N
XLogP3.10
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[1-butan-2-yl-4-oxo-7-(trifluoromethyl)cinnolin-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-Butyl-4-oxo-7-(trifluoromethyl)quinolin-3-yl]prop-2-enoic acid
CID 70511603
Methyl 2-[7-fluoro-4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]acetate
CID 148734299
2-[7-Fluoro-4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]acetic acid
CID 153170042
N-(2-fluoro-6-oxo-1H-pyridin-4-yl)-2-[4-oxo-1-propan-2-yl-7-(trifluoromethyl)cinnolin-3-yl]acetamide
CID 163204508
1-Propan-2-yl-7-(trifluoromethyl)-3-[2-tri(propan-2-yl)silyloxyethyl]cinnolin-4-one
CID 163204513
1-Cyclopropyl-3-(2-hydroxyethyl)-7-(trifluoromethyl)cinnolin-4-one
CID 163218876
2-[7-(1,1-Difluoroethyl)-4-oxo-1-propan-2-ylcinnolin-3-yl]acetic acid
CID 163218894
3-Ethyl-1-propan-2-yl-7-(trifluoromethyl)cinnolin-4-one
CID 163218895
2-[1-Ethyl-7-(2-fluoropropan-2-yl)-4-oxocinnolin-3-yl]acetic acid
CID 163218933
2-[1-Ethyl-4-oxo-7-(trifluoromethyl)cinnolin-3-yl]acetic acid
CID 163218940
Methyl 2-[4-oxo-1-propan-2-yl-7-(trifluoromethyl)cinnolin-3-yl]acetate
CID 163218964
Ethyl 2-[1-cyclopropyl-7-(1,1-difluoroethyl)-4-oxocinnolin-3-yl]acetate
CID 163218969

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-butan-2-yl-4-oxo-7-(trifluoromethyl)cinnolin-3-yl]acetate?
The IUPAC name of methyl 2-[1-butan-2-yl-4-oxo-7-(trifluoromethyl)cinnolin-3-yl]acetate (CID 163219154) is methyl 2-[1-butan-2-yl-4-oxo-7-(trifluoromethyl)cinnolin-3-yl]acetate.
What is the SMILES notation for methyl 2-[1-butan-2-yl-4-oxo-7-(trifluoromethyl)cinnolin-3-yl]acetate?
The canonical SMILES for methyl 2-[1-butan-2-yl-4-oxo-7-(trifluoromethyl)cinnolin-3-yl]acetate is CCC(C)n1nc(CC(=O)OC)c(=O)c2ccc(C(F)(F)F)cc21.
What is the InChIKey of methyl 2-[1-butan-2-yl-4-oxo-7-(trifluoromethyl)cinnolin-3-yl]acetate?
The InChIKey is KJTAKHFRYBTHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O3/c1-4-9(2)21-13-7-10(16(17,18)19)5-6-11(13)15(23)12(20-21)8-14(22)24-3/h5-7,9H,4,8H2,1-3H3.
What are the key properties of methyl 2-[1-butan-2-yl-4-oxo-7-(trifluoromethyl)cinnolin-3-yl]acetate?
methyl 2-[1-butan-2-yl-4-oxo-7-(trifluoromethyl)cinnolin-3-yl]acetate has a molecular weight of 342.32 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-butan-2-yl-4-oxo-7-(trifluoromethyl)cinnolin-3-yl]acetate is sourced from PubChem (CID 163219154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).