2-[(4-oct-1-ynylphenyl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid

C27H30F3NO3 — CID 67187816

IUPAC2-[(4-oct-1-ynylphenyl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid
SMILESCCCCCCC#Cc1ccc(CN(C(=O)C(=O)O)C(CC)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H30F3NO3/c1-3-5-6-7-8-9-10-20-11-13-21(14-12-20)19-31(25(32)26(33)34)24(4-2)22-15-17-23(18-16-22)27(28,29)30/h11-18,24H,3-8,19H2,1-2H3,(H,33,34)
InChIKeyLVXWPMFLPBKSPE-UHFFFAOYSA-N
MW473.54 g/mol
LogP6.59
Rot. Bonds9

About 2-[(4-oct-1-ynylphenyl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid

2-[(4-oct-1-ynylphenyl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid (PubChem CID 67187816) has the molecular formula C27H30F3NO3 and a molecular weight of 473.54 g/mol. Its IUPAC name is 2-[(4-oct-1-ynylphenyl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[(4-oct-1-ynylphenyl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid
PubChem CID67187816
Molecular FormulaC27H30F3NO3
Molecular Weight473.54 g/mol
Exact Mass473.22
IUPAC Name2-[(4-oct-1-ynylphenyl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid
SMILESCCCCCCC#Cc1ccc(CN(C(=O)C(=O)O)C(CC)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H30F3NO3/c1-3-5-6-7-8-9-10-20-11-13-21(14-12-20)19-31(25(32)26(33)34)24(4-2)22-15-17-23(18-16-22)27(28,29)30/h11-18,24H,3-8,19H2,1-2H3,(H,33,34)
InChIKeyLVXWPMFLPBKSPE-UHFFFAOYSA-N
XLogP6.59
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.54
LogP ≤ 56.59
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-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid
CID 67188561
2-oxo-2-[1-phenylnon-5-ynyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 69000901
ethyl 2-[(4-dec-1-ynylphenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate
CID 67187479
2-[[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid
CID 67186858
2-[[4-(dodecylcarbamoyl)phenyl]methyl-[1-[4-(trifluoromethyl)phenyl]butyl]amino]-2-oxoacetic acid
CID 67189051
[1-[(4-oct-1-ynylphenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]peroxy-1-oxobutan-2-yl] acetate
CID 91394225
2-[[4-(11-methoxy-11-oxoundec-1-ynyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 10289498
2-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[2-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxoacetic acid
CID 67187651
1-hex-1-ynyl-4-(trifluoromethyl)benzene
CID 11736275
2-[(4-dec-1-ynylphenyl)methyl-[2-(3,4-dichlorophenyl)butyl]amino]-2-oxoacetic acid
CID 67187475
ethyl 2-[(6-dodec-1-ynyl-3-pyridinyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate
CID 67187465
11-[4-(trifluoromethyl)phenyl]undec-10-yn-5-ol
CID 170548876

Frequently Asked Questions

What is the IUPAC name of 2-[(4-oct-1-ynylphenyl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid?
The IUPAC name of 2-[(4-oct-1-ynylphenyl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid (CID 67187816) is 2-[(4-oct-1-ynylphenyl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[(4-oct-1-ynylphenyl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[(4-oct-1-ynylphenyl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid is CCCCCCC#Cc1ccc(CN(C(=O)C(=O)O)C(CC)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[(4-oct-1-ynylphenyl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid?
The InChIKey is LVXWPMFLPBKSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3NO3/c1-3-5-6-7-8-9-10-20-11-13-21(14-12-20)19-31(25(32)26(33)34)24(4-2)22-15-17-23(18-16-22)27(28,29)30/h11-18,24H,3-8,19H2,1-2H3,(H,33,34).
What are the key properties of 2-[(4-oct-1-ynylphenyl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid?
2-[(4-oct-1-ynylphenyl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid has a molecular weight of 473.54 g/mol, XLogP of 6.59, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-oct-1-ynylphenyl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid is sourced from PubChem (CID 67187816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).