2-[3-hydroxy-4-[[2-phenyl-5-(trifluoromethyl)benzoyl]amino]phenyl]acetic acid

C22H16F3NO4 — CID 174513483

IUPAC2-[3-hydroxy-4-[[2-phenyl-5-(trifluoromethyl)benzoyl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(NC(=O)c2cc(C(F)(F)F)ccc2-c2ccccc2)c(O)c1
InChIInChI=1S/C22H16F3NO4/c23-22(24,25)15-7-8-16(14-4-2-1-3-5-14)17(12-15)21(30)26-18-9-6-13(10-19(18)27)11-20(28)29/h1-10,12,27H,11H2,(H,26,30)(H,28,29)
InChIKeyPHBLECVJXDMQTE-UHFFFAOYSA-N
MW415.37 g/mol
LogP4.96
Rot. Bonds5

About 2-[3-hydroxy-4-[[2-phenyl-5-(trifluoromethyl)benzoyl]amino]phenyl]acetic acid

2-[3-hydroxy-4-[[2-phenyl-5-(trifluoromethyl)benzoyl]amino]phenyl]acetic acid (PubChem CID 174513483) has the molecular formula C22H16F3NO4 and a molecular weight of 415.37 g/mol. Its IUPAC name is 2-[3-hydroxy-4-[[2-phenyl-5-(trifluoromethyl)benzoyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-hydroxy-4-[[2-phenyl-5-(trifluoromethyl)benzoyl]amino]phenyl]acetic acid
PubChem CID174513483
Molecular FormulaC22H16F3NO4
Molecular Weight415.37 g/mol
Exact Mass415.10
IUPAC Name2-[3-hydroxy-4-[[2-phenyl-5-(trifluoromethyl)benzoyl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(NC(=O)c2cc(C(F)(F)F)ccc2-c2ccccc2)c(O)c1
InChIInChI=1S/C22H16F3NO4/c23-22(24,25)15-7-8-16(14-4-2-1-3-5-14)17(12-15)21(30)26-18-9-6-13(10-19(18)27)11-20(28)29/h1-10,12,27H,11H2,(H,26,30)(H,28,29)
InChIKeyPHBLECVJXDMQTE-UHFFFAOYSA-N
XLogP4.96
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.37
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-hydroxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid
CID 23130330
2-[3-(diethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid
CID 90719564
2-[3-propan-2-yloxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid
CID 91312741
1-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-(2-phenylphenyl)urea
CID 22011313
diethyl 2-[2-oxo-3-[4-[[2-phenyl-5-(trifluoromethyl)benzoyl]amino]-3-(pyrrolidine-1-carbonyl)phenyl]propyl]-2-phenylpropanedioate
CID 174527063
2-[4-hydroxy-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 171369391
2-[4-hydroxy-3-[3-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 171369386
diethyl 2-[[2-[3-ethoxycarbonyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate;diethyl 2-(hydroxymethyl)-2-phenylpropanedioate;2-[3-ethoxycarbonyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid
CID 157150178
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-phenyl-5-(trifluoromethyl)benzamide
CID 160823841
2-[[2-[3-acetamido-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid
CID 150510670
2-[2-methoxy-3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid
CID 90737113
N-[2,5-bis(trifluoromethyl)phenyl]-2-hydroxybenzamide
CID 23070350

Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxy-4-[[2-phenyl-5-(trifluoromethyl)benzoyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[3-hydroxy-4-[[2-phenyl-5-(trifluoromethyl)benzoyl]amino]phenyl]acetic acid (CID 174513483) is 2-[3-hydroxy-4-[[2-phenyl-5-(trifluoromethyl)benzoyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[3-hydroxy-4-[[2-phenyl-5-(trifluoromethyl)benzoyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[3-hydroxy-4-[[2-phenyl-5-(trifluoromethyl)benzoyl]amino]phenyl]acetic acid is O=C(O)Cc1ccc(NC(=O)c2cc(C(F)(F)F)ccc2-c2ccccc2)c(O)c1.
What is the InChIKey of 2-[3-hydroxy-4-[[2-phenyl-5-(trifluoromethyl)benzoyl]amino]phenyl]acetic acid?
The InChIKey is PHBLECVJXDMQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3NO4/c23-22(24,25)15-7-8-16(14-4-2-1-3-5-14)17(12-15)21(30)26-18-9-6-13(10-19(18)27)11-20(28)29/h1-10,12,27H,11H2,(H,26,30)(H,28,29).
What are the key properties of 2-[3-hydroxy-4-[[2-phenyl-5-(trifluoromethyl)benzoyl]amino]phenyl]acetic acid?
2-[3-hydroxy-4-[[2-phenyl-5-(trifluoromethyl)benzoyl]amino]phenyl]acetic acid has a molecular weight of 415.37 g/mol, XLogP of 4.96, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxy-4-[[2-phenyl-5-(trifluoromethyl)benzoyl]amino]phenyl]acetic acid is sourced from PubChem (CID 174513483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).