4-[2-[3-oxo-8-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoic acid

C28H31F3N2O3 — CID 58353134

IUPAC4-[2-[3-oxo-8-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoic acid
SMILESCC(C)C1CCC2(CC1)N=C(c1cccc(C(F)(F)F)c1)C(=O)N2C(C)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C28H31F3N2O3/c1-17(2)20-11-13-27(14-12-20)32-24(22-5-4-6-23(16-22)28(29,30)31)25(34)33(27)18(3)15-19-7-9-21(10-8-19)26(35)36/h4-10,16-18,20H,11-15H2,1-3H3,(H,35,36)
InChIKeyGGMBYPVPOYHRSN-UHFFFAOYSA-N
MW500.56 g/mol
LogP6.21
Rot. Bonds6

About 4-[2-[3-oxo-8-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoic acid

4-[2-[3-oxo-8-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoic acid (PubChem CID 58353134) has the molecular formula C28H31F3N2O3 and a molecular weight of 500.56 g/mol. Its IUPAC name is 4-[2-[3-oxo-8-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[3-oxo-8-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoic acid
PubChem CID58353134
Molecular FormulaC28H31F3N2O3
Molecular Weight500.56 g/mol
Exact Mass500.23
IUPAC Name4-[2-[3-oxo-8-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoic acid
SMILESCC(C)C1CCC2(CC1)N=C(c1cccc(C(F)(F)F)c1)C(=O)N2C(C)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C28H31F3N2O3/c1-17(2)20-11-13-27(14-12-20)32-24(22-5-4-6-23(16-22)28(29,30)31)25(34)33(27)18(3)15-19-7-9-21(10-8-19)26(35)36/h4-10,16-18,20H,11-15H2,1-3H3,(H,35,36)
InChIKeyGGMBYPVPOYHRSN-UHFFFAOYSA-N
XLogP6.21
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.56
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-oxo-8-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoic acid?
The IUPAC name of 4-[2-[3-oxo-8-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoic acid (CID 58353134) is 4-[2-[3-oxo-8-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoic acid.
What is the SMILES notation for 4-[2-[3-oxo-8-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoic acid?
The canonical SMILES for 4-[2-[3-oxo-8-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoic acid is CC(C)C1CCC2(CC1)N=C(c1cccc(C(F)(F)F)c1)C(=O)N2C(C)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[3-oxo-8-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoic acid?
The InChIKey is GGMBYPVPOYHRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N2O3/c1-17(2)20-11-13-27(14-12-20)32-24(22-5-4-6-23(16-22)28(29,30)31)25(34)33(27)18(3)15-19-7-9-21(10-8-19)26(35)36/h4-10,16-18,20H,11-15H2,1-3H3,(H,35,36).
What are the key properties of 4-[2-[3-oxo-8-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoic acid?
4-[2-[3-oxo-8-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoic acid has a molecular weight of 500.56 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-oxo-8-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoic acid is sourced from PubChem (CID 58353134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).