(5S,10S)-10-phenyl-7-[4-(trifluoromethyl)phenyl]sulfonyl-7-azaspiro[4.5]decane-4,6,8-trione

C22H18F3NO5S — CID 102335494

IUPAC(5S,10S)-10-phenyl-7-[4-(trifluoromethyl)phenyl]sulfonyl-7-azaspiro[4.5]decane-4,6,8-trione
SMILESO=C1C[C@@H](c2ccccc2)[C@]2(CCCC2=O)C(=O)N1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H18F3NO5S/c23-22(24,25)15-8-10-16(11-9-15)32(30,31)26-19(28)13-17(14-5-2-1-3-6-14)21(20(26)29)12-4-7-18(21)27/h1-3,5-6,8-11,17H,4,7,12-13H2/t17-,21-/m0/s1
InChIKeyJFVPHKNDXOEMPU-UWJYYQICSA-N
MW465.45 g/mol
LogP3.68
Rot. Bonds3

About (5S,10S)-10-phenyl-7-[4-(trifluoromethyl)phenyl]sulfonyl-7-azaspiro[4.5]decane-4,6,8-trione

(5S,10S)-10-phenyl-7-[4-(trifluoromethyl)phenyl]sulfonyl-7-azaspiro[4.5]decane-4,6,8-trione (PubChem CID 102335494) has the molecular formula C22H18F3NO5S and a molecular weight of 465.45 g/mol. Its IUPAC name is (5S,10S)-10-phenyl-7-[4-(trifluoromethyl)phenyl]sulfonyl-7-azaspiro[4.5]decane-4,6,8-trione.

Molecular Properties

Compound Name(5S,10S)-10-phenyl-7-[4-(trifluoromethyl)phenyl]sulfonyl-7-azaspiro[4.5]decane-4,6,8-trione
PubChem CID102335494
Molecular FormulaC22H18F3NO5S
Molecular Weight465.45 g/mol
Exact Mass465.09
IUPAC Name(5S,10S)-10-phenyl-7-[4-(trifluoromethyl)phenyl]sulfonyl-7-azaspiro[4.5]decane-4,6,8-trione
SMILESO=C1C[C@@H](c2ccccc2)[C@]2(CCCC2=O)C(=O)N1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H18F3NO5S/c23-22(24,25)15-8-10-16(11-9-15)32(30,31)26-19(28)13-17(14-5-2-1-3-6-14)21(20(26)29)12-4-7-18(21)27/h1-3,5-6,8-11,17H,4,7,12-13H2/t17-,21-/m0/s1
InChIKeyJFVPHKNDXOEMPU-UWJYYQICSA-N
XLogP3.68
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.45
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(5S,10S)-7-(4-nitrophenyl)sulfonyl-10-phenyl-7-azaspiro[4.5]decane-4,6,8-trione
CID 102335486
(5S,10S)-7-[3,5-bis(trifluoromethyl)phenyl]-10-phenyl-7-azaspiro[4.5]decane-4,6,8-trione
CID 102335484
(5S,10S)-10-(3-chlorophenyl)-7-(4-nitrophenyl)sulfonyl-7-azaspiro[4.5]decane-4,6,8-trione
CID 102335489
3-methyl-1-[4-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindole
CID 60534914
4-benzyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 3855275
7-(3-bromophenyl)-9-[4-(trifluoromethyl)phenyl]sulfonyl-9-azabicyclo[3.3.1]nonan-3-one
CID 67303216
1-[4-(2-phenylpyrrolidin-1-yl)sulfonylphenyl]pyrrolidin-2-one
CID 51320556
2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]sulfonylbenzonitrile
CID 24678225
2-methyl-2-[4-(trifluoromethyl)phenyl]cyclopentan-1-one
CID 135004378
6-(4-chlorophenyl)-5-phenyl-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyridazine
CID 169188890
1-(4-methylphenyl)sulfonyl-3-phenyl-4-[4-(trifluoromethyl)phenyl]pyrrole
CID 134950378
1-(2,2-diphenylcyclopropyl)-4-(trifluoromethyl)benzene
CID 11473198

Frequently Asked Questions

What is the IUPAC name of (5S,10S)-10-phenyl-7-[4-(trifluoromethyl)phenyl]sulfonyl-7-azaspiro[4.5]decane-4,6,8-trione?
The IUPAC name of (5S,10S)-10-phenyl-7-[4-(trifluoromethyl)phenyl]sulfonyl-7-azaspiro[4.5]decane-4,6,8-trione (CID 102335494) is (5S,10S)-10-phenyl-7-[4-(trifluoromethyl)phenyl]sulfonyl-7-azaspiro[4.5]decane-4,6,8-trione.
What is the SMILES notation for (5S,10S)-10-phenyl-7-[4-(trifluoromethyl)phenyl]sulfonyl-7-azaspiro[4.5]decane-4,6,8-trione?
The canonical SMILES for (5S,10S)-10-phenyl-7-[4-(trifluoromethyl)phenyl]sulfonyl-7-azaspiro[4.5]decane-4,6,8-trione is O=C1C[C@@H](c2ccccc2)[C@]2(CCCC2=O)C(=O)N1S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (5S,10S)-10-phenyl-7-[4-(trifluoromethyl)phenyl]sulfonyl-7-azaspiro[4.5]decane-4,6,8-trione?
The InChIKey is JFVPHKNDXOEMPU-UWJYYQICSA-N. The full InChI is InChI=1S/C22H18F3NO5S/c23-22(24,25)15-8-10-16(11-9-15)32(30,31)26-19(28)13-17(14-5-2-1-3-6-14)21(20(26)29)12-4-7-18(21)27/h1-3,5-6,8-11,17H,4,7,12-13H2/t17-,21-/m0/s1.
What are the key properties of (5S,10S)-10-phenyl-7-[4-(trifluoromethyl)phenyl]sulfonyl-7-azaspiro[4.5]decane-4,6,8-trione?
(5S,10S)-10-phenyl-7-[4-(trifluoromethyl)phenyl]sulfonyl-7-azaspiro[4.5]decane-4,6,8-trione has a molecular weight of 465.45 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10S)-10-phenyl-7-[4-(trifluoromethyl)phenyl]sulfonyl-7-azaspiro[4.5]decane-4,6,8-trione is sourced from PubChem (CID 102335494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).