ethyl 1-[4-bromo-3-(trifluoromethyl)benzoyl]-5-hydroxy-2-methyl-3,6-dihydro-2H-pyridine-4-carboxylate

C17H17BrF3NO4 — CID 175466932

IUPACethyl 1-[4-bromo-3-(trifluoromethyl)benzoyl]-5-hydroxy-2-methyl-3,6-dihydro-2H-pyridine-4-carboxylate
SMILESCCOC(=O)C1=C(O)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)C(C)C1
InChIInChI=1S/C17H17BrF3NO4/c1-3-26-16(25)11-6-9(2)22(8-14(11)23)15(24)10-4-5-13(18)12(7-10)17(19,20)21/h4-5,7,9,23H,3,6,8H2,1-2H3
InChIKeyZHWYETKLFFWSPI-UHFFFAOYSA-N
MW436.22 g/mol
LogP4.08
Rot. Bonds3

About ethyl 1-[4-bromo-3-(trifluoromethyl)benzoyl]-5-hydroxy-2-methyl-3,6-dihydro-2H-pyridine-4-carboxylate

ethyl 1-[4-bromo-3-(trifluoromethyl)benzoyl]-5-hydroxy-2-methyl-3,6-dihydro-2H-pyridine-4-carboxylate (PubChem CID 175466932) has the molecular formula C17H17BrF3NO4 and a molecular weight of 436.22 g/mol. Its IUPAC name is ethyl 1-[4-bromo-3-(trifluoromethyl)benzoyl]-5-hydroxy-2-methyl-3,6-dihydro-2H-pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-bromo-3-(trifluoromethyl)benzoyl]-5-hydroxy-2-methyl-3,6-dihydro-2H-pyridine-4-carboxylate
PubChem CID175466932
Molecular FormulaC17H17BrF3NO4
Molecular Weight436.22 g/mol
Exact Mass435.03
IUPAC Nameethyl 1-[4-bromo-3-(trifluoromethyl)benzoyl]-5-hydroxy-2-methyl-3,6-dihydro-2H-pyridine-4-carboxylate
SMILESCCOC(=O)C1=C(O)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)C(C)C1
InChIInChI=1S/C17H17BrF3NO4/c1-3-26-16(25)11-6-9(2)22(8-14(11)23)15(24)10-4-5-13(18)12(7-10)17(19,20)21/h4-5,7,9,23H,3,6,8H2,1-2H3
InChIKeyZHWYETKLFFWSPI-UHFFFAOYSA-N
XLogP4.08
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.22
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 1-[4-bromo-3-(trifluoromethyl)benzoyl]-5-hydroxy-2-methyl-3,6-dihydro-2H-pyridine-4-carboxylate 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

ethyl (6R)-5-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate
CID 167100491
[4-bromo-3-(trifluoromethyl)phenyl]-[(3R)-3-methylmorpholin-4-yl]methanone
CID 106832464
(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-(4-propoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 170404328
ethyl (2R)-1-[4-chloro-3-(trifluoromethyl)benzoyl]-2-methyl-5-oxopiperidine-4-carboxylate
CID 175734181
7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-[4-(2-oxopropoxy)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 170401146
4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
CID 170389270
ethyl 3-[4-bromo-3-(trifluoromethyl)phenyl]-2-fluoro-3-oxopropanoate
CID 19358354
7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)-3-[4-(3-hydroxycyclobutyl)oxyphenyl]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 170403642
2-[7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]pyrimidine-5-carboxylic acid
CID 170347100
4-[4-ethoxycarbonyl-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid
CID 151465294
(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-hydrazinyl-6-methyl-3-(1-methylbenzimidazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 170347119
3-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1,4-trimethylpyrazole-5-carboxamide
CID 170401378

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-bromo-3-(trifluoromethyl)benzoyl]-5-hydroxy-2-methyl-3,6-dihydro-2H-pyridine-4-carboxylate?
The IUPAC name of ethyl 1-[4-bromo-3-(trifluoromethyl)benzoyl]-5-hydroxy-2-methyl-3,6-dihydro-2H-pyridine-4-carboxylate (CID 175466932) is ethyl 1-[4-bromo-3-(trifluoromethyl)benzoyl]-5-hydroxy-2-methyl-3,6-dihydro-2H-pyridine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-bromo-3-(trifluoromethyl)benzoyl]-5-hydroxy-2-methyl-3,6-dihydro-2H-pyridine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-bromo-3-(trifluoromethyl)benzoyl]-5-hydroxy-2-methyl-3,6-dihydro-2H-pyridine-4-carboxylate is CCOC(=O)C1=C(O)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)C(C)C1.
What is the InChIKey of ethyl 1-[4-bromo-3-(trifluoromethyl)benzoyl]-5-hydroxy-2-methyl-3,6-dihydro-2H-pyridine-4-carboxylate?
The InChIKey is ZHWYETKLFFWSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrF3NO4/c1-3-26-16(25)11-6-9(2)22(8-14(11)23)15(24)10-4-5-13(18)12(7-10)17(19,20)21/h4-5,7,9,23H,3,6,8H2,1-2H3.
What are the key properties of ethyl 1-[4-bromo-3-(trifluoromethyl)benzoyl]-5-hydroxy-2-methyl-3,6-dihydro-2H-pyridine-4-carboxylate?
ethyl 1-[4-bromo-3-(trifluoromethyl)benzoyl]-5-hydroxy-2-methyl-3,6-dihydro-2H-pyridine-4-carboxylate has a molecular weight of 436.22 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-bromo-3-(trifluoromethyl)benzoyl]-5-hydroxy-2-methyl-3,6-dihydro-2H-pyridine-4-carboxylate is sourced from PubChem (CID 175466932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).