3-[2-oxo-2-[1-[2-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl]benzoic acid

C19H18F3NO3 — CID 120552784

IUPAC3-[2-oxo-2-[1-[2-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl]benzoic acid
SMILESCC(Cc1ccccc1C(F)(F)F)NC(=O)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C19H18F3NO3/c1-12(9-14-6-2-3-8-16(14)19(20,21)22)23-17(24)11-13-5-4-7-15(10-13)18(25)26/h2-8,10,12H,9,11H2,1H3,(H,23,24)(H,25,26)
InChIKeyAWYYYPRPABBOLW-UHFFFAOYSA-N
MW365.35 g/mol
LogP3.69
Rot. Bonds6

About 3-[2-oxo-2-[1-[2-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl]benzoic acid

3-[2-oxo-2-[1-[2-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl]benzoic acid (PubChem CID 120552784) has the molecular formula C19H18F3NO3 and a molecular weight of 365.35 g/mol. Its IUPAC name is 3-[2-oxo-2-[1-[2-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-oxo-2-[1-[2-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl]benzoic acid
PubChem CID120552784
Molecular FormulaC19H18F3NO3
Molecular Weight365.35 g/mol
Exact Mass365.12
IUPAC Name3-[2-oxo-2-[1-[2-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl]benzoic acid
SMILESCC(Cc1ccccc1C(F)(F)F)NC(=O)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C19H18F3NO3/c1-12(9-14-6-2-3-8-16(14)19(20,21)22)23-17(24)11-13-5-4-7-15(10-13)18(25)26/h2-8,10,12H,9,11H2,1H3,(H,23,24)(H,25,26)
InChIKeyAWYYYPRPABBOLW-UHFFFAOYSA-N
XLogP3.69
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.35
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-[1-[2-(trifluoromethyl)phenyl]propan-2-ylcarbamoyl]phenoxy]acetic acid
CID 120552782
2-(methylsulfamoyl)-N-[(2S)-1-[2-(trifluoromethyl)phenyl]propan-2-yl]acetamide
CID 97347801
5-[1-[2-(trifluoromethyl)phenyl]propan-2-ylcarbamoyl]thiophene-2-carboxylic acid
CID 120552775
2,4-dioxo-4-[3-[[2-(trifluoromethyl)phenyl]methyl]phenyl]butanoic acid
CID 22613120
N-[1-(2-chlorophenyl)propan-2-yl]-2-(3-fluorophenyl)acetamide
CID 42961637
4-[1-[2-(trifluoromethyl)phenyl]propan-2-ylcarbamoylamino]butanoic acid
CID 122009480
N-(1-hydroxy-3-phenylpropan-2-yl)-2-[2-(trifluoromethyl)phenyl]acetamide
CID 109387993
N-(1-hydroxypropan-2-yl)-2-[3-(trifluoromethyl)phenyl]acetamide
CID 43418851
3-(2-fluoropropyl)benzoic acid
CID 84658380
3-[2-oxo-2-[1-(2-piperidin-1-ylphenyl)ethylamino]ethyl]benzoic acid
CID 10595062
4-(hydroxymethyl)-N-[1-[2-(trifluoromethyl)phenyl]propan-2-yl]piperidine-1-carboxamide
CID 84599637
1-(3-hydroxypentyl)-3-[1-[2-(trifluoromethyl)phenyl]propan-2-yl]urea
CID 110024617

Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-[1-[2-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl]benzoic acid?
The IUPAC name of 3-[2-oxo-2-[1-[2-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl]benzoic acid (CID 120552784) is 3-[2-oxo-2-[1-[2-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl]benzoic acid.
What is the SMILES notation for 3-[2-oxo-2-[1-[2-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl]benzoic acid?
The canonical SMILES for 3-[2-oxo-2-[1-[2-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl]benzoic acid is CC(Cc1ccccc1C(F)(F)F)NC(=O)Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-oxo-2-[1-[2-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl]benzoic acid?
The InChIKey is AWYYYPRPABBOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO3/c1-12(9-14-6-2-3-8-16(14)19(20,21)22)23-17(24)11-13-5-4-7-15(10-13)18(25)26/h2-8,10,12H,9,11H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 3-[2-oxo-2-[1-[2-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl]benzoic acid?
3-[2-oxo-2-[1-[2-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl]benzoic acid has a molecular weight of 365.35 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-2-[1-[2-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl]benzoic acid is sourced from PubChem (CID 120552784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).