3-[6-[2-[[4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[5.5]undec-4-en-5-yl]quinolin-3-yl]piperidine-2,6-dione

C32H32F3N3O2 — CID 177017050

IUPAC3-[6-[2-[[4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[5.5]undec-4-en-5-yl]quinolin-3-yl]piperidine-2,6-dione
SMILESO=C1CCC(c2cnc3ccc(C4=CCN(Cc5ccc(C(F)(F)F)cc5)CC45CCCCC5)cc3c2)C(=O)N1
InChIInChI=1S/C32H32F3N3O2/c33-32(34,35)25-7-4-21(5-8-25)19-38-15-12-27(31(20-38)13-2-1-3-14-31)22-6-10-28-23(16-22)17-24(18-36-28)26-9-11-29(39)37-30(26)40/h4-8,10,12,16-18,26H,1-3,9,11,13-15,19-20H2,(H,37,39,40)
InChIKeyVYBOCPOCWCIXCQ-UHFFFAOYSA-N
MW547.62 g/mol
LogP6.62
Rot. Bonds4

About 3-[6-[2-[[4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[5.5]undec-4-en-5-yl]quinolin-3-yl]piperidine-2,6-dione

3-[6-[2-[[4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[5.5]undec-4-en-5-yl]quinolin-3-yl]piperidine-2,6-dione (PubChem CID 177017050) has the molecular formula C32H32F3N3O2 and a molecular weight of 547.62 g/mol. Its IUPAC name is 3-[6-[2-[[4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[5.5]undec-4-en-5-yl]quinolin-3-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[2-[[4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[5.5]undec-4-en-5-yl]quinolin-3-yl]piperidine-2,6-dione
PubChem CID177017050
Molecular FormulaC32H32F3N3O2
Molecular Weight547.62 g/mol
Exact Mass547.24
IUPAC Name3-[6-[2-[[4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[5.5]undec-4-en-5-yl]quinolin-3-yl]piperidine-2,6-dione
SMILESO=C1CCC(c2cnc3ccc(C4=CCN(Cc5ccc(C(F)(F)F)cc5)CC45CCCCC5)cc3c2)C(=O)N1
InChIInChI=1S/C32H32F3N3O2/c33-32(34,35)25-7-4-21(5-8-25)19-38-15-12-27(31(20-38)13-2-1-3-14-31)22-6-10-28-23(16-22)17-24(18-36-28)26-9-11-29(39)37-30(26)40/h4-8,10,12,16-18,26H,1-3,9,11,13-15,19-20H2,(H,37,39,40)
InChIKeyVYBOCPOCWCIXCQ-UHFFFAOYSA-N
XLogP6.62
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.62
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione
CID 177016029
3-[6-[8-hydroxy-5-[[4-(trifluoromethyl)phenyl]methyl]-5-azaspiro[2.5]octan-8-yl]quinolin-3-yl]piperidine-2,6-dione
CID 177017213
(3R)-3-[6-[(3R,4R)-3-fluoro-4-hydroxy-3-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione
CID 177016682
3-[6-[3-ethyl-4-hydroxy-3-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione
CID 177016268
3-[6-[4-hydroxy-3-propyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione
CID 177016170
3-[6-[2-acetyl-6-hydroxy-9-[[4-(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[4.5]decan-6-yl]quinolin-3-yl]piperidine-2,6-dione
CID 177017333
3-[5-oxo-2-[2-[[4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[5.5]undec-4-en-5-yl]-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione
CID 177017737
3-[6-[4-hydroxy-3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,5-naphthyridin-3-yl]piperidine-2,6-dione
CID 177017616
3-[8-fluoro-6-[4-hydroxy-3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione
CID 177016897
1-[6-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,6-dihydro-2H-pyridin-4-yl]quinolin-3-yl]-1,3-diazinane-2,4-dione
CID 177016228
3-[6-[3-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-methyl-7-oxa-3-azabicyclo[4.1.0]heptan-6-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione;ethane
CID 177017603
3-[2-amino-6-[4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione
CID 177015909

Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-[[4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[5.5]undec-4-en-5-yl]quinolin-3-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[2-[[4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[5.5]undec-4-en-5-yl]quinolin-3-yl]piperidine-2,6-dione (CID 177017050) is 3-[6-[2-[[4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[5.5]undec-4-en-5-yl]quinolin-3-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[2-[[4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[5.5]undec-4-en-5-yl]quinolin-3-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[2-[[4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[5.5]undec-4-en-5-yl]quinolin-3-yl]piperidine-2,6-dione is O=C1CCC(c2cnc3ccc(C4=CCN(Cc5ccc(C(F)(F)F)cc5)CC45CCCCC5)cc3c2)C(=O)N1.
What is the InChIKey of 3-[6-[2-[[4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[5.5]undec-4-en-5-yl]quinolin-3-yl]piperidine-2,6-dione?
The InChIKey is VYBOCPOCWCIXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N3O2/c33-32(34,35)25-7-4-21(5-8-25)19-38-15-12-27(31(20-38)13-2-1-3-14-31)22-6-10-28-23(16-22)17-24(18-36-28)26-9-11-29(39)37-30(26)40/h4-8,10,12,16-18,26H,1-3,9,11,13-15,19-20H2,(H,37,39,40).
What are the key properties of 3-[6-[2-[[4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[5.5]undec-4-en-5-yl]quinolin-3-yl]piperidine-2,6-dione?
3-[6-[2-[[4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[5.5]undec-4-en-5-yl]quinolin-3-yl]piperidine-2,6-dione has a molecular weight of 547.62 g/mol, XLogP of 6.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-[[4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[5.5]undec-4-en-5-yl]quinolin-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 177017050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).