methyl 2-[N-[(4-fluorophenyl)methyl]-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate

C23H17F4NO4 — CID 59820829

IUPACmethyl 2-[N-[(4-fluorophenyl)methyl]-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate
SMILESCOC(=O)C(=O)N(Cc1ccc(F)cc1)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C23H17F4NO4/c1-31-22(30)21(29)28(14-15-2-8-18(24)9-3-15)19-10-4-16(5-11-19)17-6-12-20(13-7-17)32-23(25,26)27/h2-13H,14H2,1H3
InChIKeySCBSSYUWGBMSNA-UHFFFAOYSA-N
MW447.38 g/mol
LogP5.10
Rot. Bonds5

About methyl 2-[N-[(4-fluorophenyl)methyl]-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate

methyl 2-[N-[(4-fluorophenyl)methyl]-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate (PubChem CID 59820829) has the molecular formula C23H17F4NO4 and a molecular weight of 447.38 g/mol. Its IUPAC name is methyl 2-[N-[(4-fluorophenyl)methyl]-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[N-[(4-fluorophenyl)methyl]-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate
PubChem CID59820829
Molecular FormulaC23H17F4NO4
Molecular Weight447.38 g/mol
Exact Mass447.11
IUPAC Namemethyl 2-[N-[(4-fluorophenyl)methyl]-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate
SMILESCOC(=O)C(=O)N(Cc1ccc(F)cc1)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C23H17F4NO4/c1-31-22(30)21(29)28(14-15-2-8-18(24)9-3-15)19-10-4-16(5-11-19)17-6-12-20(13-7-17)32-23(25,26)27/h2-13H,14H2,1H3
InChIKeySCBSSYUWGBMSNA-UHFFFAOYSA-N
XLogP5.10
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.38
LogP ≤ 55.10
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-tert-butylphenyl)methyl]-3-methyl-5-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate
CID 59820973
methyl 2-[N-benzyl-4-[4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)anilino]-2-oxoacetate
CID 143656018
2-[N-[(4-butylphenyl)methyl]-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetic acid
CID 66961321
methyl 2-[N-[(4-tert-butylphenyl)methyl]-4-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)anilino]-2-oxoacetate
CID 59820970
2-chloro-N-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]acetamide
CID 39442873
methyl 2-[N-[1-(4-tert-butylphenyl)ethyl]-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate
CID 58007734
methyl 2-(4-tert-butyl-N-[3-[4-(trifluoromethoxy)phenyl]phenyl]anilino)-2-oxoacetate
CID 59820866
methyl 2-oxo-2-[N-(3-phenylpropyl)-2-propoxy-5-[4-(trifluoromethoxy)phenyl]anilino]acetate
CID 58007671
1-ethyl-4-[4-(trifluoromethoxy)phenyl]benzene
CID 19436313
methyl 2-[2-[(2-methylpropan-2-yl)oxy]-N-(4-phenylbutyl)-5-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate
CID 58007958
methyl 2-oxo-2-[2-phenoxy-N-(4-phenylbutyl)-5-[4-(trifluoromethoxy)phenyl]anilino]acetate
CID 58008071
methyl 2-[4-butoxy-N-(4-phenylbutyl)-3-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate
CID 58008136

Frequently Asked Questions

What is the IUPAC name of methyl 2-[N-[(4-fluorophenyl)methyl]-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate?
The IUPAC name of methyl 2-[N-[(4-fluorophenyl)methyl]-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate (CID 59820829) is methyl 2-[N-[(4-fluorophenyl)methyl]-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate.
What is the SMILES notation for methyl 2-[N-[(4-fluorophenyl)methyl]-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate?
The canonical SMILES for methyl 2-[N-[(4-fluorophenyl)methyl]-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate is COC(=O)C(=O)N(Cc1ccc(F)cc1)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of methyl 2-[N-[(4-fluorophenyl)methyl]-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate?
The InChIKey is SCBSSYUWGBMSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F4NO4/c1-31-22(30)21(29)28(14-15-2-8-18(24)9-3-15)19-10-4-16(5-11-19)17-6-12-20(13-7-17)32-23(25,26)27/h2-13H,14H2,1H3.
What are the key properties of methyl 2-[N-[(4-fluorophenyl)methyl]-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate?
methyl 2-[N-[(4-fluorophenyl)methyl]-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate has a molecular weight of 447.38 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[N-[(4-fluorophenyl)methyl]-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate is sourced from PubChem (CID 59820829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).