(4aR,6R)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-6-[[4-(trifluoromethyl)phenyl]methoxy]-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one

C22H30F3NO3 — CID 177058021

IUPAC(4aR,6R)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-6-[[4-(trifluoromethyl)phenyl]methoxy]-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one
SMILESCC(C)[C@@H](CO)N1C(=O)CC[C@@H]2C[C@H](OCc3ccc(C(F)(F)F)cc3)CCC21
InChIInChI=1S/C22H30F3NO3/c1-14(2)20(12-27)26-19-9-8-18(11-16(19)5-10-21(26)28)29-13-15-3-6-17(7-4-15)22(23,24)25/h3-4,6-7,14,16,18-20,27H,5,8-13H2,1-2H3/t16-,18-,19?,20-/m1/s1
InChIKeyRDISSSWUXPFPSB-DNJPBYLQSA-N
MW413.48 g/mol
LogP4.40
Rot. Bonds6

About (4aR,6R)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-6-[[4-(trifluoromethyl)phenyl]methoxy]-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one

(4aR,6R)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-6-[[4-(trifluoromethyl)phenyl]methoxy]-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one (PubChem CID 177058021) has the molecular formula C22H30F3NO3 and a molecular weight of 413.48 g/mol. Its IUPAC name is (4aR,6R)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-6-[[4-(trifluoromethyl)phenyl]methoxy]-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one.

Molecular Properties

Compound Name(4aR,6R)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-6-[[4-(trifluoromethyl)phenyl]methoxy]-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one
PubChem CID177058021
Molecular FormulaC22H30F3NO3
Molecular Weight413.48 g/mol
Exact Mass413.22
IUPAC Name(4aR,6R)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-6-[[4-(trifluoromethyl)phenyl]methoxy]-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one
SMILESCC(C)[C@@H](CO)N1C(=O)CC[C@@H]2C[C@H](OCc3ccc(C(F)(F)F)cc3)CCC21
InChIInChI=1S/C22H30F3NO3/c1-14(2)20(12-27)26-19-9-8-18(11-16(19)5-10-21(26)28)29-13-15-3-6-17(7-4-15)22(23,24)25/h3-4,6-7,14,16,18-20,27H,5,8-13H2,1-2H3/t16-,18-,19?,20-/m1/s1
InChIKeyRDISSSWUXPFPSB-DNJPBYLQSA-N
XLogP4.40
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aR,6R)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-6-[[4-(trifluoromethyl)phenyl]methoxy]-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one with MolForge

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Related Compounds

(3S,7aR,9S,11aR)-3-isopropyl-9-[[4-(trifluoromethyl)phenyl]methoxy]-3,6,7,7a,8,9,10,11-octahydro-2H-oxazolo[2,3-j]quinolin-5-one
CID 176387555
(3S,7aR,9R,11aR)-3-isopropyl-9-[[4-(trifluoromethyl)phenyl]methoxy]-3,6,7,7a,8,9,10,11-octahydro-2H-oxazolo[2,3-j]quinolin-5-one
CID 176387584
3-Phenyl-1-[3-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]propan-1-one
CID 46028658
2-Phenyl-1-[3-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]ethanone
CID 132459676
(4,4-difluorocyclohexyl)-[(2R)-2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]methanone
CID 164642996
(2R,6R,8R)-2-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methoxy]-1-azatricyclo[6.3.1.04,12]dodecan-11-one
CID 177058007
(2S,7S,9R)-2-propan-2-yl-7-[[4-(trifluoromethyl)phenyl]methoxy]-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-12-one
CID 177058051
4-[2-[4-(Trifluoromethyl)phenyl]morpholine-4-carbonyl]cyclohexane-1-carboxylic acid
CID 120674635
(4,4-Difluorocyclohexyl)-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]methanone
CID 137981208
(2S,7S,9R)-7-phenylmethoxy-2-propan-2-yl-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-12-one
CID 177058033
Cyclohexyl-[5-methyl-2-(4-methylphenyl)morpholin-4-yl]methanone
CID 110369447

Frequently Asked Questions

What is the IUPAC name of (4aR,6R)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-6-[[4-(trifluoromethyl)phenyl]methoxy]-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one?
The IUPAC name of (4aR,6R)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-6-[[4-(trifluoromethyl)phenyl]methoxy]-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one (CID 177058021) is (4aR,6R)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-6-[[4-(trifluoromethyl)phenyl]methoxy]-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one.
What is the SMILES notation for (4aR,6R)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-6-[[4-(trifluoromethyl)phenyl]methoxy]-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one?
The canonical SMILES for (4aR,6R)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-6-[[4-(trifluoromethyl)phenyl]methoxy]-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one is CC(C)[C@@H](CO)N1C(=O)CC[C@@H]2C[C@H](OCc3ccc(C(F)(F)F)cc3)CCC21.
What is the InChIKey of (4aR,6R)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-6-[[4-(trifluoromethyl)phenyl]methoxy]-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one?
The InChIKey is RDISSSWUXPFPSB-DNJPBYLQSA-N. The full InChI is InChI=1S/C22H30F3NO3/c1-14(2)20(12-27)26-19-9-8-18(11-16(19)5-10-21(26)28)29-13-15-3-6-17(7-4-15)22(23,24)25/h3-4,6-7,14,16,18-20,27H,5,8-13H2,1-2H3/t16-,18-,19?,20-/m1/s1.
What are the key properties of (4aR,6R)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-6-[[4-(trifluoromethyl)phenyl]methoxy]-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one?
(4aR,6R)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-6-[[4-(trifluoromethyl)phenyl]methoxy]-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one has a molecular weight of 413.48 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-6-[[4-(trifluoromethyl)phenyl]methoxy]-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one is sourced from PubChem (CID 177058021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).