2-benzyl-4-prop-2-ynyl-8-[2-(trifluoromethyl)phenyl]sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one

C24H24F3N3O3S — CID 87595211

IUPAC2-benzyl-4-prop-2-ynyl-8-[2-(trifluoromethyl)phenyl]sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one
SMILESC#CCN1C(=O)C(Cc2ccccc2)NC12CCN(S(=O)(=O)c1ccccc1C(F)(F)F)CC2
InChIInChI=1S/C24H24F3N3O3S/c1-2-14-30-22(31)20(17-18-8-4-3-5-9-18)28-23(30)12-15-29(16-13-23)34(32,33)21-11-7-6-10-19(21)24(25,26)27/h1,3-11,20,28H,12-17H2
InChIKeyQNHAIKRMLLSCES-UHFFFAOYSA-N
MW491.54 g/mol
LogP2.86
Rot. Bonds5

About 2-benzyl-4-prop-2-ynyl-8-[2-(trifluoromethyl)phenyl]sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one

2-benzyl-4-prop-2-ynyl-8-[2-(trifluoromethyl)phenyl]sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one (PubChem CID 87595211) has the molecular formula C24H24F3N3O3S and a molecular weight of 491.54 g/mol. Its IUPAC name is 2-benzyl-4-prop-2-ynyl-8-[2-(trifluoromethyl)phenyl]sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name2-benzyl-4-prop-2-ynyl-8-[2-(trifluoromethyl)phenyl]sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one
PubChem CID87595211
Molecular FormulaC24H24F3N3O3S
Molecular Weight491.54 g/mol
Exact Mass491.15
IUPAC Name2-benzyl-4-prop-2-ynyl-8-[2-(trifluoromethyl)phenyl]sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one
SMILESC#CCN1C(=O)C(Cc2ccccc2)NC12CCN(S(=O)(=O)c1ccccc1C(F)(F)F)CC2
InChIInChI=1S/C24H24F3N3O3S/c1-2-14-30-22(31)20(17-18-8-4-3-5-9-18)28-23(30)12-15-29(16-13-23)34(32,33)21-11-7-6-10-19(21)24(25,26)27/h1,3-11,20,28H,12-17H2
InChIKeyQNHAIKRMLLSCES-UHFFFAOYSA-N
XLogP2.86
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-prop-2-ynyl-8-[2-(trifluoromethyl)phenyl]sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one?
The IUPAC name of 2-benzyl-4-prop-2-ynyl-8-[2-(trifluoromethyl)phenyl]sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one (CID 87595211) is 2-benzyl-4-prop-2-ynyl-8-[2-(trifluoromethyl)phenyl]sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one.
What is the SMILES notation for 2-benzyl-4-prop-2-ynyl-8-[2-(trifluoromethyl)phenyl]sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one?
The canonical SMILES for 2-benzyl-4-prop-2-ynyl-8-[2-(trifluoromethyl)phenyl]sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one is C#CCN1C(=O)C(Cc2ccccc2)NC12CCN(S(=O)(=O)c1ccccc1C(F)(F)F)CC2.
What is the InChIKey of 2-benzyl-4-prop-2-ynyl-8-[2-(trifluoromethyl)phenyl]sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one?
The InChIKey is QNHAIKRMLLSCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O3S/c1-2-14-30-22(31)20(17-18-8-4-3-5-9-18)28-23(30)12-15-29(16-13-23)34(32,33)21-11-7-6-10-19(21)24(25,26)27/h1,3-11,20,28H,12-17H2.
What are the key properties of 2-benzyl-4-prop-2-ynyl-8-[2-(trifluoromethyl)phenyl]sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one?
2-benzyl-4-prop-2-ynyl-8-[2-(trifluoromethyl)phenyl]sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one has a molecular weight of 491.54 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-prop-2-ynyl-8-[2-(trifluoromethyl)phenyl]sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one is sourced from PubChem (CID 87595211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).