2-[[4-[2-(4-octylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid

C33H38F3NO3 — CID 67187768

IUPAC2-[[4-[2-(4-octylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
SMILESCCCCCCCCc1ccc(CCc2ccc(CN(Cc3ccc(C(F)(F)F)cc3)C(=O)C(=O)O)cc2)cc1
InChIInChI=1S/C33H38F3NO3/c1-2-3-4-5-6-7-8-25-9-11-26(12-10-25)13-14-27-15-17-28(18-16-27)23-37(31(38)32(39)40)24-29-19-21-30(22-20-29)33(34,35)36/h9-12,15-22H,2-8,13-14,23-24H2,1H3,(H,39,40)
InChIKeyVFFWWXFOHRLZSL-UHFFFAOYSA-N
MW553.67 g/mol
LogP8.01
Rot. Bonds14

About 2-[[4-[2-(4-octylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid

2-[[4-[2-(4-octylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid (PubChem CID 67187768) has the molecular formula C33H38F3NO3 and a molecular weight of 553.67 g/mol. Its IUPAC name is 2-[[4-[2-(4-octylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[[4-[2-(4-octylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
PubChem CID67187768
Molecular FormulaC33H38F3NO3
Molecular Weight553.67 g/mol
Exact Mass553.28
IUPAC Name2-[[4-[2-(4-octylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
SMILESCCCCCCCCc1ccc(CCc2ccc(CN(Cc3ccc(C(F)(F)F)cc3)C(=O)C(=O)O)cc2)cc1
InChIInChI=1S/C33H38F3NO3/c1-2-3-4-5-6-7-8-25-9-11-26(12-10-25)13-14-27-15-17-28(18-16-27)23-37(31(38)32(39)40)24-29-19-21-30(22-20-29)33(34,35)36/h9-12,15-22H,2-8,13-14,23-24H2,1H3,(H,39,40)
InChIKeyVFFWWXFOHRLZSL-UHFFFAOYSA-N
XLogP8.01
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.67
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[2-(4-Hexylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 10129523
Oxamic Acid/Ester, 32
CID 16112032
1-hexyl-4-hydroxy-2-phenyl-3-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 145983721
1-benzyl-2-ethyl-4-hydroxy-3-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 145983814
2-ethyl-4-hydroxy-1-(1-phenylethyl)-3-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 145983828
2-ethyl-4-hydroxy-1-[(4-phenylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 145985006
2-[[4-(11-Fluoroundec-1-ynyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 67140738
1-Benzyl-5-(3-fluorophenyl)-3-hydroxy-4-(4-methylphenyl)-2,5-dihydro-1H-pyrrol-2-one
CID 50773859
2-[[4-(5-Cyclohexylpent-1-ynyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 10195704
Oxo{{4-[(4-propylphenyl)ethynyl]benzyl}[4-(trifluoromethyl)benzyl]amino}acetic acid
CID 10288817
2-[[4-[Dodecyl(methyl)carbamoyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 10311985
2-[(4-Dodec-1-ynylphenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 16040813

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(4-octylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid?
The IUPAC name of 2-[[4-[2-(4-octylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid (CID 67187768) is 2-[[4-[2-(4-octylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[[4-[2-(4-octylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[[4-[2-(4-octylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid is CCCCCCCCc1ccc(CCc2ccc(CN(Cc3ccc(C(F)(F)F)cc3)C(=O)C(=O)O)cc2)cc1.
What is the InChIKey of 2-[[4-[2-(4-octylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid?
The InChIKey is VFFWWXFOHRLZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F3NO3/c1-2-3-4-5-6-7-8-25-9-11-26(12-10-25)13-14-27-15-17-28(18-16-27)23-37(31(38)32(39)40)24-29-19-21-30(22-20-29)33(34,35)36/h9-12,15-22H,2-8,13-14,23-24H2,1H3,(H,39,40).
What are the key properties of 2-[[4-[2-(4-octylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid?
2-[[4-[2-(4-octylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid has a molecular weight of 553.67 g/mol, XLogP of 8.01, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(4-octylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid is sourced from PubChem (CID 67187768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).