2-[(4-ethoxyphenyl)methyl]-3-[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]propanoic acid

C19H19F3N2O4 — CID 120524880

IUPAC2-[(4-ethoxyphenyl)methyl]-3-[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]propanoic acid
SMILESCCOc1ccc(CC(CNC(=O)c2cccnc2C(F)(F)F)C(=O)O)cc1
InChIInChI=1S/C19H19F3N2O4/c1-2-28-14-7-5-12(6-8-14)10-13(18(26)27)11-24-17(25)15-4-3-9-23-16(15)19(20,21)22/h3-9,13H,2,10-11H2,1H3,(H,24,25)(H,26,27)
InChIKeyOEYUVFIYGCUATO-UHFFFAOYSA-N
MW396.37 g/mol
LogP3.17
Rot. Bonds8

About 2-[(4-ethoxyphenyl)methyl]-3-[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]propanoic acid

2-[(4-ethoxyphenyl)methyl]-3-[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]propanoic acid (PubChem CID 120524880) has the molecular formula C19H19F3N2O4 and a molecular weight of 396.37 g/mol. Its IUPAC name is 2-[(4-ethoxyphenyl)methyl]-3-[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[(4-ethoxyphenyl)methyl]-3-[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]propanoic acid
PubChem CID120524880
Molecular FormulaC19H19F3N2O4
Molecular Weight396.37 g/mol
Exact Mass396.13
IUPAC Name2-[(4-ethoxyphenyl)methyl]-3-[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]propanoic acid
SMILESCCOc1ccc(CC(CNC(=O)c2cccnc2C(F)(F)F)C(=O)O)cc1
InChIInChI=1S/C19H19F3N2O4/c1-2-28-14-7-5-12(6-8-14)10-13(18(26)27)11-24-17(25)15-4-3-9-23-16(15)19(20,21)22/h3-9,13H,2,10-11H2,1H3,(H,24,25)(H,26,27)
InChIKeyOEYUVFIYGCUATO-UHFFFAOYSA-N
XLogP3.17
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-2-[[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]pentanoic acid
CID 120528438
2-[(2-methoxyphenyl)methyl]-3-[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]propanoic acid
CID 120533076
2-(benzamidomethyl)-3-(4-ethoxyphenyl)propanoic acid
CID 119231910
2-[(4-ethoxyphenyl)methyl]-3-(furan-2-carbonylamino)propanoic acid
CID 119232251
2-[(4-ethoxyphenyl)methyl]-3-[(2-quinolin-8-ylacetyl)amino]propanoic acid
CID 120524947
2-[(4-ethoxyphenyl)methyl]-3-(2-methylbutanoylamino)propanoic acid
CID 119231907
2-[(4-ethoxyphenyl)methyl]-3-(pyrazolo[1,5-a]pyridine-3-carbonylamino)propanoic acid
CID 119231994
2-[[[2-(2,6-difluorophenyl)acetyl]amino]methyl]-3-(4-ethoxyphenyl)propanoic acid
CID 120524919
2-[(4-ethoxyphenyl)methyl]-3-[(2-phenoxyacetyl)amino]propanoic acid
CID 119232217
2-[[(3,5-dimethylfuran-2-carbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid
CID 119232112
2-[(4-ethoxyphenyl)methyl]-3-[(6-methoxypyridazine-3-carbonyl)amino]propanoic acid
CID 119232158
2-[(4-ethoxyphenyl)methyl]-3-[(5-ethyl-1,3-oxazole-4-carbonyl)amino]propanoic acid
CID 119232157

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxyphenyl)methyl]-3-[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]propanoic acid?
The IUPAC name of 2-[(4-ethoxyphenyl)methyl]-3-[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]propanoic acid (CID 120524880) is 2-[(4-ethoxyphenyl)methyl]-3-[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-[(4-ethoxyphenyl)methyl]-3-[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-[(4-ethoxyphenyl)methyl]-3-[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]propanoic acid is CCOc1ccc(CC(CNC(=O)c2cccnc2C(F)(F)F)C(=O)O)cc1.
What is the InChIKey of 2-[(4-ethoxyphenyl)methyl]-3-[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]propanoic acid?
The InChIKey is OEYUVFIYGCUATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O4/c1-2-28-14-7-5-12(6-8-14)10-13(18(26)27)11-24-17(25)15-4-3-9-23-16(15)19(20,21)22/h3-9,13H,2,10-11H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 2-[(4-ethoxyphenyl)methyl]-3-[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]propanoic acid?
2-[(4-ethoxyphenyl)methyl]-3-[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]propanoic acid has a molecular weight of 396.37 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxyphenyl)methyl]-3-[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 120524880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).