methyl 2-[N-benzyl-4-[4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)anilino]-2-oxoacetate

C24H17F6NO4 — CID 143656018

IUPACmethyl 2-[N-benzyl-4-[4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)anilino]-2-oxoacetate
SMILESCOC(=O)C(=O)N(Cc1ccccc1)c1ccc(-c2ccc(OC(F)(F)F)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C24H17F6NO4/c1-34-22(33)21(32)31(14-15-5-3-2-4-6-15)17-9-12-19(20(13-17)23(25,26)27)16-7-10-18(11-8-16)35-24(28,29)30/h2-13H,14H2,1H3
InChIKeyAOUHCIBMCBILPS-UHFFFAOYSA-N
MW497.39 g/mol
LogP5.98
Rot. Bonds5

About methyl 2-[N-benzyl-4-[4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)anilino]-2-oxoacetate

methyl 2-[N-benzyl-4-[4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)anilino]-2-oxoacetate (PubChem CID 143656018) has the molecular formula C24H17F6NO4 and a molecular weight of 497.39 g/mol. Its IUPAC name is methyl 2-[N-benzyl-4-[4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)anilino]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[N-benzyl-4-[4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)anilino]-2-oxoacetate
PubChem CID143656018
Molecular FormulaC24H17F6NO4
Molecular Weight497.39 g/mol
Exact Mass497.11
IUPAC Namemethyl 2-[N-benzyl-4-[4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)anilino]-2-oxoacetate
SMILESCOC(=O)C(=O)N(Cc1ccccc1)c1ccc(-c2ccc(OC(F)(F)F)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C24H17F6NO4/c1-34-22(33)21(32)31(14-15-5-3-2-4-6-15)17-9-12-19(20(13-17)23(25,26)27)16-7-10-18(11-8-16)35-24(28,29)30/h2-13H,14H2,1H3
InChIKeyAOUHCIBMCBILPS-UHFFFAOYSA-N
XLogP5.98
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.39
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[N-[(4-fluorophenyl)methyl]-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate
CID 59820829
methyl 2-[4-butoxy-N-(4-phenylbutyl)-3-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate
CID 58008136
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
methyl 2-oxo-2-[N-(3-phenylpropyl)-2-propoxy-5-[4-(trifluoromethoxy)phenyl]anilino]acetate
CID 58007671
methyl 2-oxo-2-[2-phenoxy-N-(4-phenylbutyl)-5-[4-(trifluoromethoxy)phenyl]anilino]acetate
CID 58008071
methyl 2-[2-[(2-methylpropan-2-yl)oxy]-N-(4-phenylbutyl)-5-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate
CID 58007958
2-[N-[(4-tert-butylphenyl)methyl]-2-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)anilino]-2-oxoacetic acid
CID 87216567
N,N-dibenzyl-2-[4-(trifluoromethoxy)phenyl]benzamide
CID 10238595
2-[N-[(4-butylphenyl)methyl]-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetic acid
CID 66961321
2-[N-[(4-tert-butylphenyl)methyl]-2-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)anilino]-2-oxoacetic acid
CID 87216641
methyl 2-[2-methoxy-N-(4-phenoxybutyl)-5-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate
CID 58007623

Frequently Asked Questions

What is the IUPAC name of methyl 2-[N-benzyl-4-[4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)anilino]-2-oxoacetate?
The IUPAC name of methyl 2-[N-benzyl-4-[4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)anilino]-2-oxoacetate (CID 143656018) is methyl 2-[N-benzyl-4-[4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)anilino]-2-oxoacetate.
What is the SMILES notation for methyl 2-[N-benzyl-4-[4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)anilino]-2-oxoacetate?
The canonical SMILES for methyl 2-[N-benzyl-4-[4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)anilino]-2-oxoacetate is COC(=O)C(=O)N(Cc1ccccc1)c1ccc(-c2ccc(OC(F)(F)F)cc2)c(C(F)(F)F)c1.
What is the InChIKey of methyl 2-[N-benzyl-4-[4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)anilino]-2-oxoacetate?
The InChIKey is AOUHCIBMCBILPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F6NO4/c1-34-22(33)21(32)31(14-15-5-3-2-4-6-15)17-9-12-19(20(13-17)23(25,26)27)16-7-10-18(11-8-16)35-24(28,29)30/h2-13H,14H2,1H3.
What are the key properties of methyl 2-[N-benzyl-4-[4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)anilino]-2-oxoacetate?
methyl 2-[N-benzyl-4-[4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)anilino]-2-oxoacetate has a molecular weight of 497.39 g/mol, XLogP of 5.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[N-benzyl-4-[4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)anilino]-2-oxoacetate is sourced from PubChem (CID 143656018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).