3-dimethylphosphanyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-5-carboxylic acid

C17H19F3NO3P — CID 57186583

IUPAC3-dimethylphosphanyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-5-carboxylic acid
SMILESCC1=NC(C)=C(C(=O)O)C(c2cccc(OC(F)(F)F)c2)C1P(C)C
InChIInChI=1S/C17H19F3NO3P/c1-9-13(16(22)23)14(15(25(3)4)10(2)21-9)11-6-5-7-12(8-11)24-17(18,19)20/h5-8,14-15H,1-4H3,(H,22,23)
InChIKeyQXJXOCVKHIVGTI-UHFFFAOYSA-N
MW373.31 g/mol
LogP4.61
Rot. Bonds4

About 3-dimethylphosphanyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-5-carboxylic acid

3-dimethylphosphanyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-5-carboxylic acid (PubChem CID 57186583) has the molecular formula C17H19F3NO3P and a molecular weight of 373.31 g/mol. Its IUPAC name is 3-dimethylphosphanyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-5-carboxylic acid.

Molecular Properties

Compound Name3-dimethylphosphanyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-5-carboxylic acid
PubChem CID57186583
Molecular FormulaC17H19F3NO3P
Molecular Weight373.31 g/mol
Exact Mass373.11
IUPAC Name3-dimethylphosphanyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-5-carboxylic acid
SMILESCC1=NC(C)=C(C(=O)O)C(c2cccc(OC(F)(F)F)c2)C1P(C)C
InChIInChI=1S/C17H19F3NO3P/c1-9-13(16(22)23)14(15(25(3)4)10(2)21-9)11-6-5-7-12(8-11)24-17(18,19)20/h5-8,14-15H,1-4H3,(H,22,23)
InChIKeyQXJXOCVKHIVGTI-UHFFFAOYSA-N
XLogP4.61
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.31
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 3-dimethylphosphanyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-5-carboxylic acid 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

5-di(propan-2-yl)phosphanyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylic acid
CID 70042661
2,6-dimethyl-5-methylsulfonyl-4-[3-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylic acid
CID 19856712
(2R)-2-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 175718270
5-ethylsulfonyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylic acid
CID 19856617
5-methyl-2-phenyl-3-[2-[3-(trifluoromethoxy)phenyl]ethyl]-3H-pyrrole-4-carboxylic acid
CID 144627703
5-ethylsulfanyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylic acid
CID 19856744
2,6-dimethyl-4-[3-(methylamino)phenyl]-3,4-dihydropyridine-3,5-dicarboxylic acid
CID 54130016
2-methyl-5-(trifluoromethoxy)benzoic acid
CID 58839058
bis[3-(trifluoromethoxy)phenyl]iodanium
CID 175669102
1-amino-1-[3-(trifluoromethoxy)phenyl]propan-2-one
CID 138110122
6-methyl-4-[3-(trifluoromethoxy)phenyl]pyridine-2-carboxylic acid
CID 69182893
3-fluoro-2-[3-(trifluoromethoxy)phenyl]benzoic acid
CID 134631215

Frequently Asked Questions

What is the IUPAC name of 3-dimethylphosphanyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-5-carboxylic acid?
The IUPAC name of 3-dimethylphosphanyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-5-carboxylic acid (CID 57186583) is 3-dimethylphosphanyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-5-carboxylic acid.
What is the SMILES notation for 3-dimethylphosphanyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-5-carboxylic acid?
The canonical SMILES for 3-dimethylphosphanyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-5-carboxylic acid is CC1=NC(C)=C(C(=O)O)C(c2cccc(OC(F)(F)F)c2)C1P(C)C.
What is the InChIKey of 3-dimethylphosphanyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-5-carboxylic acid?
The InChIKey is QXJXOCVKHIVGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3NO3P/c1-9-13(16(22)23)14(15(25(3)4)10(2)21-9)11-6-5-7-12(8-11)24-17(18,19)20/h5-8,14-15H,1-4H3,(H,22,23).
What are the key properties of 3-dimethylphosphanyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-5-carboxylic acid?
3-dimethylphosphanyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-5-carboxylic acid has a molecular weight of 373.31 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dimethylphosphanyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-5-carboxylic acid is sourced from PubChem (CID 57186583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).