4-[2-[3-[2-(trifluoromethoxy)phenyl]propanoylamino]ethyl]benzoic acid

C19H18F3NO4 — CID 119168879

IUPAC4-[2-[3-[2-(trifluoromethoxy)phenyl]propanoylamino]ethyl]benzoic acid
SMILESO=C(CCc1ccccc1OC(F)(F)F)NCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H18F3NO4/c20-19(21,22)27-16-4-2-1-3-14(16)9-10-17(24)23-12-11-13-5-7-15(8-6-13)18(25)26/h1-8H,9-12H2,(H,23,24)(H,25,26)
InChIKeyTZJKFXINECCCGU-UHFFFAOYSA-N
MW381.35 g/mol
LogP3.57
Rot. Bonds8

About 4-[2-[3-[2-(trifluoromethoxy)phenyl]propanoylamino]ethyl]benzoic acid

4-[2-[3-[2-(trifluoromethoxy)phenyl]propanoylamino]ethyl]benzoic acid (PubChem CID 119168879) has the molecular formula C19H18F3NO4 and a molecular weight of 381.35 g/mol. Its IUPAC name is 4-[2-[3-[2-(trifluoromethoxy)phenyl]propanoylamino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[3-[2-(trifluoromethoxy)phenyl]propanoylamino]ethyl]benzoic acid
PubChem CID119168879
Molecular FormulaC19H18F3NO4
Molecular Weight381.35 g/mol
Exact Mass381.12
IUPAC Name4-[2-[3-[2-(trifluoromethoxy)phenyl]propanoylamino]ethyl]benzoic acid
SMILESO=C(CCc1ccccc1OC(F)(F)F)NCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H18F3NO4/c20-19(21,22)27-16-4-2-1-3-14(16)9-10-17(24)23-12-11-13-5-7-15(8-6-13)18(25)26/h1-8H,9-12H2,(H,23,24)(H,25,26)
InChIKeyTZJKFXINECCCGU-UHFFFAOYSA-N
XLogP3.57
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-[3-(2-methylphenyl)propanoylamino]ethyl]benzoic acid
CID 119168685
2-[2-[3-[2-(trifluoromethoxy)phenyl]propanoylamino]ethylsulfanyl]acetic acid
CID 119242544
1,5-bis[2-(trifluoromethoxy)phenyl]pentan-3-one
CID 174483817
N-(2-amino-2-phenylethyl)-3-[2-(trifluoromethoxy)phenyl]propanamide;hydrochloride
CID 119529048
benzyl (2S)-2-hydroxy-3-[3-[2-(trifluoromethoxy)phenyl]propanoylamino]propanoate
CID 97255894
3-(4-sulfamoylphenyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide
CID 34554888
4-[2-(butanoylamino)ethyl]benzoic acid
CID 43665716
3-amino-2-methyl-N-[2-[2-(trifluoromethoxy)phenyl]ethyl]butanamide;hydrochloride
CID 120502341
3-amino-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]propanamide;hydrochloride
CID 119288366
N-(2-piperidin-3-ylethyl)-3-[2-(trifluoromethoxy)phenyl]propanamide;hydrochloride
CID 119558303
3-(3,4-dimethoxyphenyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide
CID 34322367
4-[3-[2-(2,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]benzoic acid
CID 119182295

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[2-(trifluoromethoxy)phenyl]propanoylamino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[3-[2-(trifluoromethoxy)phenyl]propanoylamino]ethyl]benzoic acid (CID 119168879) is 4-[2-[3-[2-(trifluoromethoxy)phenyl]propanoylamino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[3-[2-(trifluoromethoxy)phenyl]propanoylamino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[3-[2-(trifluoromethoxy)phenyl]propanoylamino]ethyl]benzoic acid is O=C(CCc1ccccc1OC(F)(F)F)NCCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[3-[2-(trifluoromethoxy)phenyl]propanoylamino]ethyl]benzoic acid?
The InChIKey is TZJKFXINECCCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO4/c20-19(21,22)27-16-4-2-1-3-14(16)9-10-17(24)23-12-11-13-5-7-15(8-6-13)18(25)26/h1-8H,9-12H2,(H,23,24)(H,25,26).
What are the key properties of 4-[2-[3-[2-(trifluoromethoxy)phenyl]propanoylamino]ethyl]benzoic acid?
4-[2-[3-[2-(trifluoromethoxy)phenyl]propanoylamino]ethyl]benzoic acid has a molecular weight of 381.35 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[2-(trifluoromethoxy)phenyl]propanoylamino]ethyl]benzoic acid is sourced from PubChem (CID 119168879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).