4-methyl-2-(2-phenylmethoxyethoxy)-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid

C23H20F3NO4 — CID 66901592

IUPAC4-methyl-2-(2-phenylmethoxyethoxy)-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
SMILESCc1cc(-c2cccc(C(F)(F)F)c2)nc(OCCOCc2ccccc2)c1C(=O)O
InChIInChI=1S/C23H20F3NO4/c1-15-12-19(17-8-5-9-18(13-17)23(24,25)26)27-21(20(15)22(28)29)31-11-10-30-14-16-6-3-2-4-7-16/h2-9,12-13H,10-11,14H2,1H3,(H,28,29)
InChIKeyMCALCNBLENVAOL-UHFFFAOYSA-N
MW431.41 g/mol
LogP5.37
Rot. Bonds8

About 4-methyl-2-(2-phenylmethoxyethoxy)-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid

4-methyl-2-(2-phenylmethoxyethoxy)-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid (PubChem CID 66901592) has the molecular formula C23H20F3NO4 and a molecular weight of 431.41 g/mol. Its IUPAC name is 4-methyl-2-(2-phenylmethoxyethoxy)-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-(2-phenylmethoxyethoxy)-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
PubChem CID66901592
Molecular FormulaC23H20F3NO4
Molecular Weight431.41 g/mol
Exact Mass431.13
IUPAC Name4-methyl-2-(2-phenylmethoxyethoxy)-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
SMILESCc1cc(-c2cccc(C(F)(F)F)c2)nc(OCCOCc2ccccc2)c1C(=O)O
InChIInChI=1S/C23H20F3NO4/c1-15-12-19(17-8-5-9-18(13-17)23(24,25)26)27-21(20(15)22(28)29)31-11-10-30-14-16-6-3-2-4-7-16/h2-9,12-13H,10-11,14H2,1H3,(H,28,29)
InChIKeyMCALCNBLENVAOL-UHFFFAOYSA-N
XLogP5.37
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.41
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]benzoic acid
CID 172876886
2-methylsulfonyl-4-phenylmethoxy-6-[3-(trifluoromethyl)phenyl]pyrimidine
CID 68823026
2-methylsulfanyl-4-phenylmethoxy-6-[3-(trifluoromethyl)phenyl]pyrimidine
CID 68823165
3-methyl-6-phenyl-2-phenylmethoxy-4-[4-(trifluoromethyl)phenyl]pyridine
CID 162617775
2-methyl-6-[3-[[5-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]propoxymethyl]benzoic acid
CID 11990407
[3-methyl-6-(2-phenylmethoxyethylamino)-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 67025369
ethyl 4-amino-2-(3-cyanophenyl)-6-(2-phenylmethoxyethoxy)pyrimidine-5-carboxylate
CID 155447872
5-methyl-4-phenyl-2-[3-(trifluoromethyl)phenyl]pyridine
CID 168821693
2-methylsulfanyl-4-phenylmethoxy-6-[3-(trifluoromethyl)phenyl]pyrimidine;2-methylsulfonyl-4-phenylmethoxy-6-[3-(trifluoromethyl)phenyl]pyrimidine
CID 157282875
2-phenylmethoxy-1-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 134042382
ethane;2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-8-carboxylic acid
CID 143902946
8-ethyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 3928035

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(2-phenylmethoxyethoxy)-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid?
The IUPAC name of 4-methyl-2-(2-phenylmethoxyethoxy)-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid (CID 66901592) is 4-methyl-2-(2-phenylmethoxyethoxy)-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 4-methyl-2-(2-phenylmethoxyethoxy)-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid?
The canonical SMILES for 4-methyl-2-(2-phenylmethoxyethoxy)-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid is Cc1cc(-c2cccc(C(F)(F)F)c2)nc(OCCOCc2ccccc2)c1C(=O)O.
What is the InChIKey of 4-methyl-2-(2-phenylmethoxyethoxy)-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid?
The InChIKey is MCALCNBLENVAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3NO4/c1-15-12-19(17-8-5-9-18(13-17)23(24,25)26)27-21(20(15)22(28)29)31-11-10-30-14-16-6-3-2-4-7-16/h2-9,12-13H,10-11,14H2,1H3,(H,28,29).
What are the key properties of 4-methyl-2-(2-phenylmethoxyethoxy)-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid?
4-methyl-2-(2-phenylmethoxyethoxy)-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid has a molecular weight of 431.41 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(2-phenylmethoxyethoxy)-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 66901592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).