4-[[4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenoxy]benzoyl]amino]benzoic acid

C22H13F6NO4 — CID 138748534

IUPAC4-[[4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenoxy]benzoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2ccc(C(F)(F)F)cc2Oc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H13F6NO4/c23-21(24,25)13-3-8-16(9-4-13)33-18-11-14(22(26,27)28)5-10-17(18)19(30)29-15-6-1-12(2-7-15)20(31)32/h1-11H,(H,29,30)(H,31,32)
InChIKeyJHTPZCWSLSDXPM-UHFFFAOYSA-N
MW469.34 g/mol
LogP6.47
Rot. Bonds5

About 4-[[4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenoxy]benzoyl]amino]benzoic acid

4-[[4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenoxy]benzoyl]amino]benzoic acid (PubChem CID 138748534) has the molecular formula C22H13F6NO4 and a molecular weight of 469.34 g/mol. Its IUPAC name is 4-[[4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenoxy]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenoxy]benzoyl]amino]benzoic acid
PubChem CID138748534
Molecular FormulaC22H13F6NO4
Molecular Weight469.34 g/mol
Exact Mass469.07
IUPAC Name4-[[4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenoxy]benzoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2ccc(C(F)(F)F)cc2Oc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H13F6NO4/c23-21(24,25)13-3-8-16(9-4-13)33-18-11-14(22(26,27)28)5-10-17(18)19(30)29-15-6-1-12(2-7-15)20(31)32/h1-11H,(H,29,30)(H,31,32)
InChIKeyJHTPZCWSLSDXPM-UHFFFAOYSA-N
XLogP6.47
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.34
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[4-[4-[(4-carboxyphenyl)carbamoyl]phenoxy]benzoyl]amino]benzoic acid
CID 1113230
4-methoxy-3-[[4-(trifluoromethyl)phenyl]carbamoyl]benzoic acid
CID 141401916
4-[[4-(1,1-difluoroethyl)-2-(2,4-difluorophenoxy)benzoyl]amino]benzoic acid
CID 90325297
2-amino-N-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)benzamide
CID 90317246
[5-bromo-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] benzoate
CID 86576946
N-(2-oxo-1H-pyridin-4-yl)-4-(trifluoromethyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzamide
CID 90034791
2-benzamido-4-[4-(trifluoromethyl)phenoxy]benzoic acid
CID 67342854
4-[[2-[4-(trifluoromethoxy)phenoxy]-4-(trifluoromethyl)benzoyl]amino]cyclohexa-1,5-diene-1-carboxylic acid
CID 138748533
2-(4-methylphenoxy)-N-(3-oxocyclohexa-1,5-dien-1-yl)-4-(trifluoromethyl)benzamide
CID 152808883
2-fluoro-N-(4-quinolin-4-yloxyphenyl)-5-(trifluoromethyl)benzamide
CID 53329942
methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(phenylcarbamoyl)phenoxy]propanoate
CID 14517120
N-methyl-4-[4-(trifluoromethyl)phenoxy]benzamide
CID 146305988

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenoxy]benzoyl]amino]benzoic acid?
The IUPAC name of 4-[[4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenoxy]benzoyl]amino]benzoic acid (CID 138748534) is 4-[[4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenoxy]benzoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenoxy]benzoyl]amino]benzoic acid?
The canonical SMILES for 4-[[4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenoxy]benzoyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)c2ccc(C(F)(F)F)cc2Oc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[[4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenoxy]benzoyl]amino]benzoic acid?
The InChIKey is JHTPZCWSLSDXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F6NO4/c23-21(24,25)13-3-8-16(9-4-13)33-18-11-14(22(26,27)28)5-10-17(18)19(30)29-15-6-1-12(2-7-15)20(31)32/h1-11H,(H,29,30)(H,31,32).
What are the key properties of 4-[[4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenoxy]benzoyl]amino]benzoic acid?
4-[[4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenoxy]benzoyl]amino]benzoic acid has a molecular weight of 469.34 g/mol, XLogP of 6.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenoxy]benzoyl]amino]benzoic acid is sourced from PubChem (CID 138748534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).