3-[6-[3-ethyl-4-hydroxy-3-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione

C30H32F3N3O3 — CID 177016268

IUPAC3-[6-[3-ethyl-4-hydroxy-3-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione
SMILESCCC1(C)CN(Cc2ccc(C(F)(F)F)cc2)CCC1(O)c1ccc2ncc(C3CCC(=O)NC3=O)cc2c1
InChIInChI=1S/C30H32F3N3O3/c1-3-28(2)18-36(17-19-4-6-22(7-5-19)30(31,32)33)13-12-29(28,39)23-8-10-25-20(15-23)14-21(16-34-25)24-9-11-26(37)35-27(24)38/h4-8,10,14-16,24,39H,3,9,11-13,17-18H2,1-2H3,(H,35,37,38)
InChIKeyHYEASSDUYQBRNR-UHFFFAOYSA-N
MW539.60 g/mol
LogP5.28
Rot. Bonds5

About 3-[6-[3-ethyl-4-hydroxy-3-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione

3-[6-[3-ethyl-4-hydroxy-3-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione (PubChem CID 177016268) has the molecular formula C30H32F3N3O3 and a molecular weight of 539.60 g/mol. Its IUPAC name is 3-[6-[3-ethyl-4-hydroxy-3-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[3-ethyl-4-hydroxy-3-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione
PubChem CID177016268
Molecular FormulaC30H32F3N3O3
Molecular Weight539.60 g/mol
Exact Mass539.24
IUPAC Name3-[6-[3-ethyl-4-hydroxy-3-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione
SMILESCCC1(C)CN(Cc2ccc(C(F)(F)F)cc2)CCC1(O)c1ccc2ncc(C3CCC(=O)NC3=O)cc2c1
InChIInChI=1S/C30H32F3N3O3/c1-3-28(2)18-36(17-19-4-6-22(7-5-19)30(31,32)33)13-12-29(28,39)23-8-10-25-20(15-23)14-21(16-34-25)24-9-11-26(37)35-27(24)38/h4-8,10,14-16,24,39H,3,9,11-13,17-18H2,1-2H3,(H,35,37,38)
InChIKeyHYEASSDUYQBRNR-UHFFFAOYSA-N
XLogP5.28
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.60
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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-[8-hydroxy-5-[[4-(trifluoromethyl)phenyl]methyl]-5-azaspiro[2.5]octan-8-yl]quinolin-3-yl]piperidine-2,6-dione
CID 177017213
3-[6-[4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione
CID 177016029
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-[6-[4-hydroxy-3-propyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione
CID 177016170
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
3-[6-(1-ethyl-4-hydroxy-3,3-dipropylpiperidin-4-yl)quinolin-3-yl]piperidine-2,6-dione
CID 177016735
tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)quinolin-6-yl]-4-hydroxy-3-(methoxymethyl)-3-methylpiperidine-1-carboxylate
CID 177017390
3-[6-(1-ethyl-4-hydroxypiperidin-4-yl)quinolin-3-yl]piperidine-2,6-dione;2-methylpropane
CID 177016168
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
2-[4-[[(4S)-4-[3-[(3S)-2,6-dioxopiperidin-3-yl]-5-fluoroquinolin-6-yl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]methyl]phenyl]-2-ethylbutanenitrile
CID 177016633

Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-ethyl-4-hydroxy-3-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione?
The IUPAC name of 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) is 3-[6-[3-ethyl-4-hydroxy-3-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[3-ethyl-4-hydroxy-3-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[3-ethyl-4-hydroxy-3-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione is CCC1(C)CN(Cc2ccc(C(F)(F)F)cc2)CCC1(O)c1ccc2ncc(C3CCC(=O)NC3=O)cc2c1.
What is the InChIKey of 3-[6-[3-ethyl-4-hydroxy-3-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione?
The InChIKey is HYEASSDUYQBRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N3O3/c1-3-28(2)18-36(17-19-4-6-22(7-5-19)30(31,32)33)13-12-29(28,39)23-8-10-25-20(15-23)14-21(16-34-25)24-9-11-26(37)35-27(24)38/h4-8,10,14-16,24,39H,3,9,11-13,17-18H2,1-2H3,(H,35,37,38).
What are the key properties of 3-[6-[3-ethyl-4-hydroxy-3-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione?
3-[6-[3-ethyl-4-hydroxy-3-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione has a molecular weight of 539.60 g/mol, XLogP of 5.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[3-ethyl-4-hydroxy-3-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 177016268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).