2-[[4-(11-fluoroundec-1-ynyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid

C28H31F4NO3 — CID 67140738

IUPAC2-[[4-(11-fluoroundec-1-ynyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
SMILESO=C(O)C(=O)N(Cc1ccc(C#CCCCCCCCCCF)cc1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H31F4NO3/c29-19-9-7-5-3-1-2-4-6-8-10-22-11-13-23(14-12-22)20-33(26(34)27(35)36)21-24-15-17-25(18-16-24)28(30,31)32/h11-18H,1-7,9,19-21H2,(H,35,36)
InChIKeyJOQOBVSFBHIAHK-UHFFFAOYSA-N
MW505.55 g/mol
LogP6.76
Rot. Bonds12

About 2-[[4-(11-fluoroundec-1-ynyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid

2-[[4-(11-fluoroundec-1-ynyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid (PubChem CID 67140738) has the molecular formula C28H31F4NO3 and a molecular weight of 505.55 g/mol. Its IUPAC name is 2-[[4-(11-fluoroundec-1-ynyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[[4-(11-fluoroundec-1-ynyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
PubChem CID67140738
Molecular FormulaC28H31F4NO3
Molecular Weight505.55 g/mol
Exact Mass505.22
IUPAC Name2-[[4-(11-fluoroundec-1-ynyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
SMILESO=C(O)C(=O)N(Cc1ccc(C#CCCCCCCCCCF)cc1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H31F4NO3/c29-19-9-7-5-3-1-2-4-6-8-10-22-11-13-23(14-12-22)20-33(26(34)27(35)36)21-24-15-17-25(18-16-24)28(30,31)32/h11-18H,1-7,9,19-21H2,(H,35,36)
InChIKeyJOQOBVSFBHIAHK-UHFFFAOYSA-N
XLogP6.76
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.55
LogP ≤ 56.76
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'}, {'alert_name': 'triple_bond', '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
2-(N-benzyl-2,2,2-trifluoroacetamido)acetic acid
CID 1797327
2-ethyl-4-hydroxy-3-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-one
CID 145985535
2,2,2-Trifluoro-1-[10-(2,2,2-trifluoroacetyl)-3,10-diazatricyclo[10.2.2.25,8]octadeca-1(15),5,7,12(16),13,17-hexaen-3-yl]ethanone
CID 15653156
2-[methyl-[(E)-3-phenyl-5-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]amino]acetic acid
CID 9885859
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-(11-Methoxy-11-oxoundec-1-ynyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 10289498
2-[(4-Dodec-1-ynylphenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 16040813
2-[(4-Dodec-1-ynylnaphthalen-1-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 16041181
2-[(4-Dec-1-ynylphenyl)methyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]-2-oxoacetic acid
CID 16041353

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(11-fluoroundec-1-ynyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid?
The IUPAC name of 2-[[4-(11-fluoroundec-1-ynyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid (CID 67140738) is 2-[[4-(11-fluoroundec-1-ynyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[[4-(11-fluoroundec-1-ynyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[[4-(11-fluoroundec-1-ynyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid is O=C(O)C(=O)N(Cc1ccc(C#CCCCCCCCCCF)cc1)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[[4-(11-fluoroundec-1-ynyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid?
The InChIKey is JOQOBVSFBHIAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F4NO3/c29-19-9-7-5-3-1-2-4-6-8-10-22-11-13-23(14-12-22)20-33(26(34)27(35)36)21-24-15-17-25(18-16-24)28(30,31)32/h11-18H,1-7,9,19-21H2,(H,35,36).
What are the key properties of 2-[[4-(11-fluoroundec-1-ynyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid?
2-[[4-(11-fluoroundec-1-ynyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid has a molecular weight of 505.55 g/mol, XLogP of 6.76, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(11-fluoroundec-1-ynyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid is sourced from PubChem (CID 67140738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).