2-[N-[(4-tert-butylphenyl)methyl]-2-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)anilino]-2-oxoacetic acid

C27H23F6NO4 — CID 87216641

IUPAC2-[N-[(4-tert-butylphenyl)methyl]-2-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)anilino]-2-oxoacetic acid
SMILESCC(C)(C)c1ccc(CN(C(=O)C(=O)O)c2ccc(C(F)(F)F)cc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C27H23F6NO4/c1-25(2,3)18-8-4-16(5-9-18)15-34(23(35)24(36)37)22-13-10-19(26(28,29)30)14-21(22)17-6-11-20(12-7-17)38-27(31,32)33/h4-14H,15H2,1-3H3,(H,36,37)
InChIKeySBZBRUYUUIYSDT-UHFFFAOYSA-N
MW539.47 g/mol
LogP7.19
Rot. Bonds5

About 2-[N-[(4-tert-butylphenyl)methyl]-2-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)anilino]-2-oxoacetic acid

2-[N-[(4-tert-butylphenyl)methyl]-2-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)anilino]-2-oxoacetic acid (PubChem CID 87216641) has the molecular formula C27H23F6NO4 and a molecular weight of 539.47 g/mol. Its IUPAC name is 2-[N-[(4-tert-butylphenyl)methyl]-2-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)anilino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[N-[(4-tert-butylphenyl)methyl]-2-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)anilino]-2-oxoacetic acid
PubChem CID87216641
Molecular FormulaC27H23F6NO4
Molecular Weight539.47 g/mol
Exact Mass539.15
IUPAC Name2-[N-[(4-tert-butylphenyl)methyl]-2-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)anilino]-2-oxoacetic acid
SMILESCC(C)(C)c1ccc(CN(C(=O)C(=O)O)c2ccc(C(F)(F)F)cc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C27H23F6NO4/c1-25(2,3)18-8-4-16(5-9-18)15-34(23(35)24(36)37)22-13-10-19(26(28,29)30)14-21(22)17-6-11-20(12-7-17)38-27(31,32)33/h4-14H,15H2,1-3H3,(H,36,37)
InChIKeySBZBRUYUUIYSDT-UHFFFAOYSA-N
XLogP7.19
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.47
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[N-[(4-tert-butylphenyl)methyl]-2-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)anilino]-2-oxoacetic acid
CID 87216567
2-[N-[(4-tert-butylphenyl)methyl]-2-(4-methoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetic acid
CID 66962192
methyl 4-[[2-(4-tert-butylphenyl)-N-carbamoyl-4-(trifluoromethoxy)anilino]methyl]benzoate
CID 142653467
methyl 2-[N-[(4-tert-butylphenyl)methyl]-4-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)anilino]-2-oxoacetate
CID 59820970
methyl 2-[N-[(4-tert-butylphenyl)methyl]-3-methyl-5-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate
CID 59820973
2-[N-[(4-butylphenyl)methyl]-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetic acid
CID 66961321
[2-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)phenyl]methanol
CID 118846484
(E)-3-[2-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 118834360
methyl 2-[N-benzyl-4-[4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)anilino]-2-oxoacetate
CID 143656018
[2-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)phenyl]methanol
CID 118807199
2-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzoyl chloride
CID 118812281
2-[N-[(4-tert-butylphenyl)methyl]-4-(4-methylsulfanylphenyl)anilino]-2-oxoacetic acid
CID 66962104

Frequently Asked Questions

What is the IUPAC name of 2-[N-[(4-tert-butylphenyl)methyl]-2-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)anilino]-2-oxoacetic acid?
The IUPAC name of 2-[N-[(4-tert-butylphenyl)methyl]-2-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)anilino]-2-oxoacetic acid (CID 87216641) is 2-[N-[(4-tert-butylphenyl)methyl]-2-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)anilino]-2-oxoacetic acid.
What is the SMILES notation for 2-[N-[(4-tert-butylphenyl)methyl]-2-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)anilino]-2-oxoacetic acid?
The canonical SMILES for 2-[N-[(4-tert-butylphenyl)methyl]-2-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)anilino]-2-oxoacetic acid is CC(C)(C)c1ccc(CN(C(=O)C(=O)O)c2ccc(C(F)(F)F)cc2-c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[N-[(4-tert-butylphenyl)methyl]-2-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)anilino]-2-oxoacetic acid?
The InChIKey is SBZBRUYUUIYSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F6NO4/c1-25(2,3)18-8-4-16(5-9-18)15-34(23(35)24(36)37)22-13-10-19(26(28,29)30)14-21(22)17-6-11-20(12-7-17)38-27(31,32)33/h4-14H,15H2,1-3H3,(H,36,37).
What are the key properties of 2-[N-[(4-tert-butylphenyl)methyl]-2-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)anilino]-2-oxoacetic acid?
2-[N-[(4-tert-butylphenyl)methyl]-2-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)anilino]-2-oxoacetic acid has a molecular weight of 539.47 g/mol, XLogP of 7.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[(4-tert-butylphenyl)methyl]-2-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)anilino]-2-oxoacetic acid is sourced from PubChem (CID 87216641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).