3-[[4-methyl-3-[1-[3-(trifluoromethoxy)phenyl]ethylideneamino]benzoyl]amino]propanoic acid

C20H19F3N2O4 — CID 142256739

IUPAC3-[[4-methyl-3-[1-[3-(trifluoromethoxy)phenyl]ethylideneamino]benzoyl]amino]propanoic acid
SMILESC/C(=N\c1cc(C(=O)NCCC(=O)O)ccc1C)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C20H19F3N2O4/c1-12-6-7-15(19(28)24-9-8-18(26)27)11-17(12)25-13(2)14-4-3-5-16(10-14)29-20(21,22)23/h3-7,10-11H,8-9H2,1-2H3,(H,24,28)(H,26,27)/b25-13+
InChIKeyRUBRSLMDJGNGOU-DHRITJCHSA-N
MW408.38 g/mol
LogP4.24
Rot. Bonds7

About 3-[[4-methyl-3-[1-[3-(trifluoromethoxy)phenyl]ethylideneamino]benzoyl]amino]propanoic acid

3-[[4-methyl-3-[1-[3-(trifluoromethoxy)phenyl]ethylideneamino]benzoyl]amino]propanoic acid (PubChem CID 142256739) has the molecular formula C20H19F3N2O4 and a molecular weight of 408.38 g/mol. Its IUPAC name is 3-[[4-methyl-3-[1-[3-(trifluoromethoxy)phenyl]ethylideneamino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-methyl-3-[1-[3-(trifluoromethoxy)phenyl]ethylideneamino]benzoyl]amino]propanoic acid
PubChem CID142256739
Molecular FormulaC20H19F3N2O4
Molecular Weight408.38 g/mol
Exact Mass408.13
IUPAC Name3-[[4-methyl-3-[1-[3-(trifluoromethoxy)phenyl]ethylideneamino]benzoyl]amino]propanoic acid
SMILESC/C(=N\c1cc(C(=O)NCCC(=O)O)ccc1C)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C20H19F3N2O4/c1-12-6-7-15(19(28)24-9-8-18(26)27)11-17(12)25-13(2)14-4-3-5-16(10-14)29-20(21,22)23/h3-7,10-11H,8-9H2,1-2H3,(H,24,28)(H,26,27)/b25-13+
InChIKeyRUBRSLMDJGNGOU-DHRITJCHSA-N
XLogP4.24
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[[4-methyl-3-[1-[3-[3-(trifluoromethyl)phenoxy]phenyl]ethylideneamino]benzoyl]amino]propanoic acid
CID 142256753
3-[[4-[(Z)-4-oxo-4-[3-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethoxy)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid
CID 59125636
3-[[3-(2-methoxyethoxy)benzoyl]amino]propanoic acid
CID 119177030
N-benzyl-3-(trifluoromethoxy)benzamide
CID 175307745
3-[[3-(3-methoxypropoxy)benzoyl]amino]propanoic acid
CID 119177226
[3-(3-oxobutylcarbamoyl)phenyl] acetate
CID 142810993
3-[[4-[2-[2-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid
CID 11852851
3-[2-methylpropyl-[3-(trifluoromethoxy)benzoyl]amino]propanoic acid
CID 120516436
[3-[2-[(3,4-dimethylbenzoyl)amino]ethylcarbamoyl]phenyl] acetate
CID 108537513
(2R)-2-[[3-(trifluoromethoxy)benzoyl]amino]propanoic acid
CID 120526943
(2S)-2-[[3-(trifluoromethoxy)benzoyl]amino]propanoic acid
CID 120525960
(4-amino-3-methylphenyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 116554006

Frequently Asked Questions

What is the IUPAC name of 3-[[4-methyl-3-[1-[3-(trifluoromethoxy)phenyl]ethylideneamino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-methyl-3-[1-[3-(trifluoromethoxy)phenyl]ethylideneamino]benzoyl]amino]propanoic acid (CID 142256739) is 3-[[4-methyl-3-[1-[3-(trifluoromethoxy)phenyl]ethylideneamino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-methyl-3-[1-[3-(trifluoromethoxy)phenyl]ethylideneamino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-methyl-3-[1-[3-(trifluoromethoxy)phenyl]ethylideneamino]benzoyl]amino]propanoic acid is C/C(=N\c1cc(C(=O)NCCC(=O)O)ccc1C)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 3-[[4-methyl-3-[1-[3-(trifluoromethoxy)phenyl]ethylideneamino]benzoyl]amino]propanoic acid?
The InChIKey is RUBRSLMDJGNGOU-DHRITJCHSA-N. The full InChI is InChI=1S/C20H19F3N2O4/c1-12-6-7-15(19(28)24-9-8-18(26)27)11-17(12)25-13(2)14-4-3-5-16(10-14)29-20(21,22)23/h3-7,10-11H,8-9H2,1-2H3,(H,24,28)(H,26,27)/b25-13+.
What are the key properties of 3-[[4-methyl-3-[1-[3-(trifluoromethoxy)phenyl]ethylideneamino]benzoyl]amino]propanoic acid?
3-[[4-methyl-3-[1-[3-(trifluoromethoxy)phenyl]ethylideneamino]benzoyl]amino]propanoic acid has a molecular weight of 408.38 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-methyl-3-[1-[3-(trifluoromethoxy)phenyl]ethylideneamino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 142256739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).