(5S,10S)-7-[3,5-bis(trifluoromethyl)phenyl]-10-phenyl-7-azaspiro[4.5]decane-4,6,8-trione

C23H17F6NO3 — CID 102335484

IUPAC(5S,10S)-7-[3,5-bis(trifluoromethyl)phenyl]-10-phenyl-7-azaspiro[4.5]decane-4,6,8-trione
SMILESO=C1C[C@@H](c2ccccc2)[C@]2(CCCC2=O)C(=O)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H17F6NO3/c24-22(25,26)14-9-15(23(27,28)29)11-16(10-14)30-19(32)12-17(13-5-2-1-3-6-13)21(20(30)33)8-4-7-18(21)31/h1-3,5-6,9-11,17H,4,7-8,12H2/t17-,21-/m0/s1
InChIKeyXSOHTFMWYIUKOC-UWJYYQICSA-N
MW469.38 g/mol
LogP5.51
Rot. Bonds2

About (5S,10S)-7-[3,5-bis(trifluoromethyl)phenyl]-10-phenyl-7-azaspiro[4.5]decane-4,6,8-trione

(5S,10S)-7-[3,5-bis(trifluoromethyl)phenyl]-10-phenyl-7-azaspiro[4.5]decane-4,6,8-trione (PubChem CID 102335484) has the molecular formula C23H17F6NO3 and a molecular weight of 469.38 g/mol. Its IUPAC name is (5S,10S)-7-[3,5-bis(trifluoromethyl)phenyl]-10-phenyl-7-azaspiro[4.5]decane-4,6,8-trione.

Molecular Properties

Compound Name(5S,10S)-7-[3,5-bis(trifluoromethyl)phenyl]-10-phenyl-7-azaspiro[4.5]decane-4,6,8-trione
PubChem CID102335484
Molecular FormulaC23H17F6NO3
Molecular Weight469.38 g/mol
Exact Mass469.11
IUPAC Name(5S,10S)-7-[3,5-bis(trifluoromethyl)phenyl]-10-phenyl-7-azaspiro[4.5]decane-4,6,8-trione
SMILESO=C1C[C@@H](c2ccccc2)[C@]2(CCCC2=O)C(=O)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H17F6NO3/c24-22(25,26)14-9-15(23(27,28)29)11-16(10-14)30-19(32)12-17(13-5-2-1-3-6-13)21(20(30)33)8-4-7-18(21)31/h1-3,5-6,9-11,17H,4,7-8,12H2/t17-,21-/m0/s1
InChIKeyXSOHTFMWYIUKOC-UWJYYQICSA-N
XLogP5.51
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.38
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-10-phenyl-7-[4-(trifluoromethyl)phenyl]sulfonyl-7-azaspiro[4.5]decane-4,6,8-trione
CID 102335494
1-[3,5-bis(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 2807570
(3S)-3-(2-aminophenyl)sulfanyl-1-[3,5-bis(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 6977361
1,4-diphenylpiperidine-2,6-dione
CID 2812798
2-[3-(trifluoromethyl)phenyl]-2-azaspiro[4.5]decane-1,3-dione
CID 11673993
1-[3-tert-butyl-5-(trifluoromethyl)phenyl]-3-sulfanylpyrrolidine-2,5-dione
CID 137390939
1-amino-6-[3-(trifluoromethyl)phenyl]piperidin-2-one
CID 66618912
1,2-diphenyl-2-azaspiro[4.5]decane-3,4,6-trione
CID 10782866
3-[3,5-bis(trifluoromethyl)phenyl]-1-phenyl-4-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]imidazolidin-2-one
CID 138968163
2-[3,5-bis(trifluoromethyl)phenyl]isoquinoline-1,3,4-trione
CID 10715230
2-phenylspiro[2.4]heptane-4,7-dione
CID 132603438
(3S)-3-anilino-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 2085450

Frequently Asked Questions

What is the IUPAC name of (5S,10S)-7-[3,5-bis(trifluoromethyl)phenyl]-10-phenyl-7-azaspiro[4.5]decane-4,6,8-trione?
The IUPAC name of (5S,10S)-7-[3,5-bis(trifluoromethyl)phenyl]-10-phenyl-7-azaspiro[4.5]decane-4,6,8-trione (CID 102335484) is (5S,10S)-7-[3,5-bis(trifluoromethyl)phenyl]-10-phenyl-7-azaspiro[4.5]decane-4,6,8-trione.
What is the SMILES notation for (5S,10S)-7-[3,5-bis(trifluoromethyl)phenyl]-10-phenyl-7-azaspiro[4.5]decane-4,6,8-trione?
The canonical SMILES for (5S,10S)-7-[3,5-bis(trifluoromethyl)phenyl]-10-phenyl-7-azaspiro[4.5]decane-4,6,8-trione is O=C1C[C@@H](c2ccccc2)[C@]2(CCCC2=O)C(=O)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (5S,10S)-7-[3,5-bis(trifluoromethyl)phenyl]-10-phenyl-7-azaspiro[4.5]decane-4,6,8-trione?
The InChIKey is XSOHTFMWYIUKOC-UWJYYQICSA-N. The full InChI is InChI=1S/C23H17F6NO3/c24-22(25,26)14-9-15(23(27,28)29)11-16(10-14)30-19(32)12-17(13-5-2-1-3-6-13)21(20(30)33)8-4-7-18(21)31/h1-3,5-6,9-11,17H,4,7-8,12H2/t17-,21-/m0/s1.
What are the key properties of (5S,10S)-7-[3,5-bis(trifluoromethyl)phenyl]-10-phenyl-7-azaspiro[4.5]decane-4,6,8-trione?
(5S,10S)-7-[3,5-bis(trifluoromethyl)phenyl]-10-phenyl-7-azaspiro[4.5]decane-4,6,8-trione has a molecular weight of 469.38 g/mol, XLogP of 5.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10S)-7-[3,5-bis(trifluoromethyl)phenyl]-10-phenyl-7-azaspiro[4.5]decane-4,6,8-trione is sourced from PubChem (CID 102335484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).