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

C35H40F3NO3 — CID 67187661

IUPAC2-[(4-dodec-1-ynylnaphthalen-1-yl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid
SMILESCCCCCCCCCCC#Cc1ccc(CN(C(=O)C(=O)O)C(CC)c2ccc(C(F)(F)F)cc2)c2ccccc12
InChIInChI=1S/C35H40F3NO3/c1-3-5-6-7-8-9-10-11-12-13-16-26-19-20-28(31-18-15-14-17-30(26)31)25-39(33(40)34(41)42)32(4-2)27-21-23-29(24-22-27)35(36,37)38/h14-15,17-24,32H,3-12,25H2,1-2H3,(H,41,42)
InChIKeyZJSYVZLESDRYAA-UHFFFAOYSA-N
MW579.70 g/mol
LogP9.31
Rot. Bonds13

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

2-[(4-dodec-1-ynylnaphthalen-1-yl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid (PubChem CID 67187661) has the molecular formula C35H40F3NO3 and a molecular weight of 579.70 g/mol. Its IUPAC name is 2-[(4-dodec-1-ynylnaphthalen-1-yl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[(4-dodec-1-ynylnaphthalen-1-yl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid
PubChem CID67187661
Molecular FormulaC35H40F3NO3
Molecular Weight579.70 g/mol
Exact Mass579.30
IUPAC Name2-[(4-dodec-1-ynylnaphthalen-1-yl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid
SMILESCCCCCCCCCCC#Cc1ccc(CN(C(=O)C(=O)O)C(CC)c2ccc(C(F)(F)F)cc2)c2ccccc12
InChIInChI=1S/C35H40F3NO3/c1-3-5-6-7-8-9-10-11-12-13-16-26-19-20-28(31-18-15-14-17-30(26)31)25-39(33(40)34(41)42)32(4-2)27-21-23-29(24-22-27)35(36,37)38/h14-15,17-24,32H,3-12,25H2,1-2H3,(H,41,42)
InChIKeyZJSYVZLESDRYAA-UHFFFAOYSA-N
XLogP9.31
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.70
LogP ≤ 59.31
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-ynylnaphthalen-1-yl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid?
The IUPAC name of 2-[(4-dodec-1-ynylnaphthalen-1-yl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid (CID 67187661) is 2-[(4-dodec-1-ynylnaphthalen-1-yl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[(4-dodec-1-ynylnaphthalen-1-yl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[(4-dodec-1-ynylnaphthalen-1-yl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid is CCCCCCCCCCC#Cc1ccc(CN(C(=O)C(=O)O)C(CC)c2ccc(C(F)(F)F)cc2)c2ccccc12.
What is the InChIKey of 2-[(4-dodec-1-ynylnaphthalen-1-yl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid?
The InChIKey is ZJSYVZLESDRYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40F3NO3/c1-3-5-6-7-8-9-10-11-12-13-16-26-19-20-28(31-18-15-14-17-30(26)31)25-39(33(40)34(41)42)32(4-2)27-21-23-29(24-22-27)35(36,37)38/h14-15,17-24,32H,3-12,25H2,1-2H3,(H,41,42).
What are the key properties of 2-[(4-dodec-1-ynylnaphthalen-1-yl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid?
2-[(4-dodec-1-ynylnaphthalen-1-yl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid has a molecular weight of 579.70 g/mol, XLogP of 9.31, 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-ynylnaphthalen-1-yl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid is sourced from PubChem (CID 67187661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).