2-[2-benzyl-3-oxo-8-[3-(trifluoromethyl)benzoyl]-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid

C26H28F3N3O4 — CID 67166440

IUPAC2-[2-benzyl-3-oxo-8-[3-(trifluoromethyl)benzoyl]-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid
SMILESCCC(C(=O)O)N1C(=O)C(Cc2ccccc2)NC12CCN(C(=O)c1cccc(C(F)(F)F)c1)CC2
InChIInChI=1S/C26H28F3N3O4/c1-2-21(24(35)36)32-23(34)20(15-17-7-4-3-5-8-17)30-25(32)11-13-31(14-12-25)22(33)18-9-6-10-19(16-18)26(27,28)29/h3-10,16,20-21,30H,2,11-15H2,1H3,(H,35,36)
InChIKeyCJDWELWVPAVFHH-UHFFFAOYSA-N
MW503.52 g/mol
LogP3.54
Rot. Bonds6

About 2-[2-benzyl-3-oxo-8-[3-(trifluoromethyl)benzoyl]-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid

2-[2-benzyl-3-oxo-8-[3-(trifluoromethyl)benzoyl]-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid (PubChem CID 67166440) has the molecular formula C26H28F3N3O4 and a molecular weight of 503.52 g/mol. Its IUPAC name is 2-[2-benzyl-3-oxo-8-[3-(trifluoromethyl)benzoyl]-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid.

Molecular Properties

Compound Name2-[2-benzyl-3-oxo-8-[3-(trifluoromethyl)benzoyl]-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid
PubChem CID67166440
Molecular FormulaC26H28F3N3O4
Molecular Weight503.52 g/mol
Exact Mass503.20
IUPAC Name2-[2-benzyl-3-oxo-8-[3-(trifluoromethyl)benzoyl]-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid
SMILESCCC(C(=O)O)N1C(=O)C(Cc2ccccc2)NC12CCN(C(=O)c1cccc(C(F)(F)F)c1)CC2
InChIInChI=1S/C26H28F3N3O4/c1-2-21(24(35)36)32-23(34)20(15-17-7-4-3-5-8-17)30-25(32)11-13-31(14-12-25)22(33)18-9-6-10-19(16-18)26(27,28)29/h3-10,16,20-21,30H,2,11-15H2,1H3,(H,35,36)
InChIKeyCJDWELWVPAVFHH-UHFFFAOYSA-N
XLogP3.54
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.52
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-benzyl-3-oxo-8-[3-(trifluoromethyl)benzoyl]-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid?
The IUPAC name of 2-[2-benzyl-3-oxo-8-[3-(trifluoromethyl)benzoyl]-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid (CID 67166440) is 2-[2-benzyl-3-oxo-8-[3-(trifluoromethyl)benzoyl]-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid.
What is the SMILES notation for 2-[2-benzyl-3-oxo-8-[3-(trifluoromethyl)benzoyl]-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid?
The canonical SMILES for 2-[2-benzyl-3-oxo-8-[3-(trifluoromethyl)benzoyl]-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid is CCC(C(=O)O)N1C(=O)C(Cc2ccccc2)NC12CCN(C(=O)c1cccc(C(F)(F)F)c1)CC2.
What is the InChIKey of 2-[2-benzyl-3-oxo-8-[3-(trifluoromethyl)benzoyl]-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid?
The InChIKey is CJDWELWVPAVFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N3O4/c1-2-21(24(35)36)32-23(34)20(15-17-7-4-3-5-8-17)30-25(32)11-13-31(14-12-25)22(33)18-9-6-10-19(16-18)26(27,28)29/h3-10,16,20-21,30H,2,11-15H2,1H3,(H,35,36).
What are the key properties of 2-[2-benzyl-3-oxo-8-[3-(trifluoromethyl)benzoyl]-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid?
2-[2-benzyl-3-oxo-8-[3-(trifluoromethyl)benzoyl]-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid has a molecular weight of 503.52 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-benzyl-3-oxo-8-[3-(trifluoromethyl)benzoyl]-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid is sourced from PubChem (CID 67166440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).