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

C31H38F3NO3 — CID 67185276

IUPAC2-[(4-dodec-1-ynylphenyl)methyl-[1-[2-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid
SMILESCCCCCCCCCCC#Cc1ccc(CN(C(=O)C(=O)O)C(CC)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C31H38F3NO3/c1-3-5-6-7-8-9-10-11-12-13-16-24-19-21-25(22-20-24)23-35(29(36)30(37)38)28(4-2)26-17-14-15-18-27(26)31(32,33)34/h14-15,17-22,28H,3-12,23H2,1-2H3,(H,37,38)
InChIKeyRDXOTDARAKFHEK-UHFFFAOYSA-N
MW529.64 g/mol
LogP8.15
Rot. Bonds13

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

2-[(4-dodec-1-ynylphenyl)methyl-[1-[2-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid (PubChem CID 67185276) has the molecular formula C31H38F3NO3 and a molecular weight of 529.64 g/mol. Its IUPAC name is 2-[(4-dodec-1-ynylphenyl)methyl-[1-[2-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[(4-dodec-1-ynylphenyl)methyl-[1-[2-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid
PubChem CID67185276
Molecular FormulaC31H38F3NO3
Molecular Weight529.64 g/mol
Exact Mass529.28
IUPAC Name2-[(4-dodec-1-ynylphenyl)methyl-[1-[2-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid
SMILESCCCCCCCCCCC#Cc1ccc(CN(C(=O)C(=O)O)C(CC)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C31H38F3NO3/c1-3-5-6-7-8-9-10-11-12-13-16-24-19-21-25(22-20-24)23-35(29(36)30(37)38)28(4-2)26-17-14-15-18-27(26)31(32,33)34/h14-15,17-22,28H,3-12,23H2,1-2H3,(H,37,38)
InChIKeyRDXOTDARAKFHEK-UHFFFAOYSA-N
XLogP8.15
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.64
LogP ≤ 58.15
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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Frequently Asked Questions

What is the IUPAC name of 2-[(4-dodec-1-ynylphenyl)methyl-[1-[2-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid?
The IUPAC name of 2-[(4-dodec-1-ynylphenyl)methyl-[1-[2-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid (CID 67185276) is 2-[(4-dodec-1-ynylphenyl)methyl-[1-[2-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[(4-dodec-1-ynylphenyl)methyl-[1-[2-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[(4-dodec-1-ynylphenyl)methyl-[1-[2-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid is CCCCCCCCCCC#Cc1ccc(CN(C(=O)C(=O)O)C(CC)c2ccccc2C(F)(F)F)cc1.
What is the InChIKey of 2-[(4-dodec-1-ynylphenyl)methyl-[1-[2-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid?
The InChIKey is RDXOTDARAKFHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F3NO3/c1-3-5-6-7-8-9-10-11-12-13-16-24-19-21-25(22-20-24)23-35(29(36)30(37)38)28(4-2)26-17-14-15-18-27(26)31(32,33)34/h14-15,17-22,28H,3-12,23H2,1-2H3,(H,37,38).
What are the key properties of 2-[(4-dodec-1-ynylphenyl)methyl-[1-[2-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid?
2-[(4-dodec-1-ynylphenyl)methyl-[1-[2-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid has a molecular weight of 529.64 g/mol, XLogP of 8.15, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-dodec-1-ynylphenyl)methyl-[1-[2-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid is sourced from PubChem (CID 67185276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).