3-[8-(3,3-diphenylpropyl)-4-oxo-1-phenyl-2,3,8-triazaspiro[4.5]dec-1-en-3-yl]propanoic acid;2,2,2-trifluoroacetic acid

C33H34F3N3O5 — CID 11444870

IUPAC3-[8-(3,3-diphenylpropyl)-4-oxo-1-phenyl-2,3,8-triazaspiro[4.5]dec-1-en-3-yl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CCN1N=C(c2ccccc2)C2(CCN(CCC(c3ccccc3)c3ccccc3)CC2)C1=O
InChIInChI=1S/C31H33N3O3.C2HF3O2/c35-28(36)17-21-34-30(37)31(29(32-34)26-14-8-3-9-15-26)18-22-33(23-19-31)20-16-27(24-10-4-1-5-11-24)25-12-6-2-7-13-25;3-2(4,5)1(6)7/h1-15,27H,16-23H2,(H,35,36);(H,6,7)
InChIKeyKHHRYOKZFSXNAV-UHFFFAOYSA-N
MW609.65 g/mol
LogP5.65
Rot. Bonds9

About 3-[8-(3,3-diphenylpropyl)-4-oxo-1-phenyl-2,3,8-triazaspiro[4.5]dec-1-en-3-yl]propanoic acid;2,2,2-trifluoroacetic acid

3-[8-(3,3-diphenylpropyl)-4-oxo-1-phenyl-2,3,8-triazaspiro[4.5]dec-1-en-3-yl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 11444870) has the molecular formula C33H34F3N3O5 and a molecular weight of 609.65 g/mol. Its IUPAC name is 3-[8-(3,3-diphenylpropyl)-4-oxo-1-phenyl-2,3,8-triazaspiro[4.5]dec-1-en-3-yl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[8-(3,3-diphenylpropyl)-4-oxo-1-phenyl-2,3,8-triazaspiro[4.5]dec-1-en-3-yl]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID11444870
Molecular FormulaC33H34F3N3O5
Molecular Weight609.65 g/mol
Exact Mass609.25
IUPAC Name3-[8-(3,3-diphenylpropyl)-4-oxo-1-phenyl-2,3,8-triazaspiro[4.5]dec-1-en-3-yl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CCN1N=C(c2ccccc2)C2(CCN(CCC(c3ccccc3)c3ccccc3)CC2)C1=O
InChIInChI=1S/C31H33N3O3.C2HF3O2/c35-28(36)17-21-34-30(37)31(29(32-34)26-14-8-3-9-15-26)18-22-33(23-19-31)20-16-27(24-10-4-1-5-11-24)25-12-6-2-7-13-25;3-2(4,5)1(6)7/h1-15,27H,16-23H2,(H,35,36);(H,6,7)
InChIKeyKHHRYOKZFSXNAV-UHFFFAOYSA-N
XLogP5.65
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.65
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[8-(3,3-diphenylpropyl)-4-oxo-1-phenyl-2,3,8-triazaspiro[4.5]dec-1-en-3-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[8-(3,3-diphenylpropyl)-4-oxo-1-phenyl-2,3,8-triazaspiro[4.5]dec-1-en-3-yl]propanoic acid;2,2,2-trifluoroacetic acid (CID 11444870) is 3-[8-(3,3-diphenylpropyl)-4-oxo-1-phenyl-2,3,8-triazaspiro[4.5]dec-1-en-3-yl]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[8-(3,3-diphenylpropyl)-4-oxo-1-phenyl-2,3,8-triazaspiro[4.5]dec-1-en-3-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[8-(3,3-diphenylpropyl)-4-oxo-1-phenyl-2,3,8-triazaspiro[4.5]dec-1-en-3-yl]propanoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)CCN1N=C(c2ccccc2)C2(CCN(CCC(c3ccccc3)c3ccccc3)CC2)C1=O.
What is the InChIKey of 3-[8-(3,3-diphenylpropyl)-4-oxo-1-phenyl-2,3,8-triazaspiro[4.5]dec-1-en-3-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is KHHRYOKZFSXNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O3.C2HF3O2/c35-28(36)17-21-34-30(37)31(29(32-34)26-14-8-3-9-15-26)18-22-33(23-19-31)20-16-27(24-10-4-1-5-11-24)25-12-6-2-7-13-25;3-2(4,5)1(6)7/h1-15,27H,16-23H2,(H,35,36);(H,6,7).
What are the key properties of 3-[8-(3,3-diphenylpropyl)-4-oxo-1-phenyl-2,3,8-triazaspiro[4.5]dec-1-en-3-yl]propanoic acid;2,2,2-trifluoroacetic acid?
3-[8-(3,3-diphenylpropyl)-4-oxo-1-phenyl-2,3,8-triazaspiro[4.5]dec-1-en-3-yl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 609.65 g/mol, XLogP of 5.65, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(3,3-diphenylpropyl)-4-oxo-1-phenyl-2,3,8-triazaspiro[4.5]dec-1-en-3-yl]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11444870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).