4-[[2-[4-(trifluoromethoxy)phenoxy]-4-(trifluoromethyl)benzoyl]amino]cyclohexa-1,5-diene-1-carboxylic acid

C22H15F6NO5 — CID 138748533

IUPAC4-[[2-[4-(trifluoromethoxy)phenoxy]-4-(trifluoromethyl)benzoyl]amino]cyclohexa-1,5-diene-1-carboxylic acid
SMILESO=C(O)C1=CCC(NC(=O)c2ccc(C(F)(F)F)cc2Oc2ccc(OC(F)(F)F)cc2)C=C1
InChIInChI=1S/C22H15F6NO5/c23-21(24,25)13-3-10-17(19(30)29-14-4-1-12(2-5-14)20(31)32)18(11-13)33-15-6-8-16(9-7-15)34-22(26,27)28/h1-4,6-11,14H,5H2,(H,29,30)(H,31,32)
InChIKeyBMJVGOCEPCSEKA-UHFFFAOYSA-N
MW487.35 g/mol
LogP5.47
Rot. Bonds6

About 4-[[2-[4-(trifluoromethoxy)phenoxy]-4-(trifluoromethyl)benzoyl]amino]cyclohexa-1,5-diene-1-carboxylic acid

4-[[2-[4-(trifluoromethoxy)phenoxy]-4-(trifluoromethyl)benzoyl]amino]cyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 138748533) has the molecular formula C22H15F6NO5 and a molecular weight of 487.35 g/mol. Its IUPAC name is 4-[[2-[4-(trifluoromethoxy)phenoxy]-4-(trifluoromethyl)benzoyl]amino]cyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-[4-(trifluoromethoxy)phenoxy]-4-(trifluoromethyl)benzoyl]amino]cyclohexa-1,5-diene-1-carboxylic acid
PubChem CID138748533
Molecular FormulaC22H15F6NO5
Molecular Weight487.35 g/mol
Exact Mass487.09
IUPAC Name4-[[2-[4-(trifluoromethoxy)phenoxy]-4-(trifluoromethyl)benzoyl]amino]cyclohexa-1,5-diene-1-carboxylic acid
SMILESO=C(O)C1=CCC(NC(=O)c2ccc(C(F)(F)F)cc2Oc2ccc(OC(F)(F)F)cc2)C=C1
InChIInChI=1S/C22H15F6NO5/c23-21(24,25)13-3-10-17(19(30)29-14-4-1-12(2-5-14)20(31)32)18(11-13)33-15-6-8-16(9-7-15)34-22(26,27)28/h1-4,6-11,14H,5H2,(H,29,30)(H,31,32)
InChIKeyBMJVGOCEPCSEKA-UHFFFAOYSA-N
XLogP5.47
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.35
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-[4-(trifluoromethoxy)phenoxy]-4-(trifluoromethyl)phenyl]methylidene]cyclohexa-1,5-diene-1-carboxylic acid
CID 151285275
4-[[4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenoxy]benzoyl]amino]benzoic acid
CID 138748534
N-(2-oxo-3,4-dihydro-1H-pyridin-4-yl)-5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenoxy]benzamide
CID 126636503
2-(4-methylphenoxy)-N-(3-oxocyclohexa-1,5-dien-1-yl)-4-(trifluoromethyl)benzamide
CID 152808883
2-amino-N-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)benzamide
CID 90317246
4-(trifluoromethoxy)benzoic acid;hydrochloride
CID 70271899
N-(2-hydroxy-1,2-dihydropyridin-4-yl)-4-(trifluoromethyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzamide
CID 155416976
N-cyclohexyl-4-(trifluoromethoxy)benzamide
CID 53243010
N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-(trifluoromethoxy)benzamide
CID 71796851
2-methoxy-4-(trifluoromethyl)benzoic acid
CID 3690873
2-carboxy-4-(trifluoromethoxy)phenolate
CID 54711457
3-[4-[4-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethyl)phenoxy]phenyl]prop-2-enoic acid
CID 91136893

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(trifluoromethoxy)phenoxy]-4-(trifluoromethyl)benzoyl]amino]cyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 4-[[2-[4-(trifluoromethoxy)phenoxy]-4-(trifluoromethyl)benzoyl]amino]cyclohexa-1,5-diene-1-carboxylic acid (CID 138748533) is 4-[[2-[4-(trifluoromethoxy)phenoxy]-4-(trifluoromethyl)benzoyl]amino]cyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 4-[[2-[4-(trifluoromethoxy)phenoxy]-4-(trifluoromethyl)benzoyl]amino]cyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 4-[[2-[4-(trifluoromethoxy)phenoxy]-4-(trifluoromethyl)benzoyl]amino]cyclohexa-1,5-diene-1-carboxylic acid is O=C(O)C1=CCC(NC(=O)c2ccc(C(F)(F)F)cc2Oc2ccc(OC(F)(F)F)cc2)C=C1.
What is the InChIKey of 4-[[2-[4-(trifluoromethoxy)phenoxy]-4-(trifluoromethyl)benzoyl]amino]cyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is BMJVGOCEPCSEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F6NO5/c23-21(24,25)13-3-10-17(19(30)29-14-4-1-12(2-5-14)20(31)32)18(11-13)33-15-6-8-16(9-7-15)34-22(26,27)28/h1-4,6-11,14H,5H2,(H,29,30)(H,31,32).
What are the key properties of 4-[[2-[4-(trifluoromethoxy)phenoxy]-4-(trifluoromethyl)benzoyl]amino]cyclohexa-1,5-diene-1-carboxylic acid?
4-[[2-[4-(trifluoromethoxy)phenoxy]-4-(trifluoromethyl)benzoyl]amino]cyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 487.35 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(trifluoromethoxy)phenoxy]-4-(trifluoromethyl)benzoyl]amino]cyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 138748533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).