[(4aR,8aS)-4a-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone

C26H30F3NO4 — CID 138474007

IUPAC[(4aR,8aS)-4a-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone
SMILESCOc1cc(C(=O)N2CC[C@]3(c4ccccc4)CCCC[C@@H]3C2)ccc1OCCOC(F)(F)F
InChIInChI=1S/C26H30F3NO4/c1-32-23-17-19(10-11-22(23)33-15-16-34-26(27,28)29)24(31)30-14-13-25(20-7-3-2-4-8-20)12-6-5-9-21(25)18-30/h2-4,7-8,10-11,17,21H,5-6,9,12-16,18H2,1H3/t21-,25+/m1/s1
InChIKeyBBNUIIDAWZFMOL-BWKNWUBXSA-N
MW477.52 g/mol
LogP5.58
Rot. Bonds7

About [(4aR,8aS)-4a-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone

[(4aR,8aS)-4a-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone (PubChem CID 138474007) has the molecular formula C26H30F3NO4 and a molecular weight of 477.52 g/mol. Its IUPAC name is [(4aR,8aS)-4a-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone.

Molecular Properties

Compound Name[(4aR,8aS)-4a-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone
PubChem CID138474007
Molecular FormulaC26H30F3NO4
Molecular Weight477.52 g/mol
Exact Mass477.21
IUPAC Name[(4aR,8aS)-4a-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone
SMILESCOc1cc(C(=O)N2CC[C@]3(c4ccccc4)CCCC[C@@H]3C2)ccc1OCCOC(F)(F)F
InChIInChI=1S/C26H30F3NO4/c1-32-23-17-19(10-11-22(23)33-15-16-34-26(27,28)29)24(31)30-14-13-25(20-7-3-2-4-8-20)12-6-5-9-21(25)18-30/h2-4,7-8,10-11,17,21H,5-6,9,12-16,18H2,1H3/t21-,25+/m1/s1
InChIKeyBBNUIIDAWZFMOL-BWKNWUBXSA-N
XLogP5.58
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.52
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(4aR,8aS)-4a-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone with MolForge

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Related Compounds

[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]-[(6R)-6-pyridin-2-yl-3-azabicyclo[4.1.0]heptan-3-yl]methanone
CID 121387349
[(7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone
CID 121387471
[(7aS)-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone
CID 121387314
[3-chloro-4-[2-(trifluoromethoxy)ethoxy]phenyl]-(6-pyridin-2-yl-3-azabicyclo[4.1.0]heptan-3-yl)methanone
CID 121387486
[3-methoxy-4-(3,3,3-trifluoropropoxymethyl)phenyl]-(6-phenyl-3-azabicyclo[4.1.0]heptan-3-yl)methanone
CID 121387383
[(7aR)-2,2-dideuterio-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone
CID 121387547
[3-methyl-4-[2-(trifluoromethoxy)ethoxy]phenyl]-[(1R,6R)-6-pyridin-2-yl-8-oxa-3-azabicyclo[4.2.0]octan-3-yl]methanone
CID 138474017
[(3aR,7aR)-7a-(6-methoxy-2-pyridinyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone
CID 138473963
[(7aR)-7a-phenyl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-(2-fluoro-2-methylpropoxy)-3-methoxyphenyl]methanone
CID 121387320
[(3aR,7aR)-7a-(4-methoxy-2-pyridinyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone;molecular hydrogen
CID 158179995
[(3aR,7aR)-7a-(1,3-thiazol-4-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone
CID 153321324
[3-chloro-4-[2-(trifluoromethoxy)ethoxy]phenyl]-(6-pyridin-2-yl-8-oxa-3-azabicyclo[4.2.0]octan-3-yl)methanone
CID 121387622

Frequently Asked Questions

What is the IUPAC name of [(4aR,8aS)-4a-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone?
The IUPAC name of [(4aR,8aS)-4a-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone (CID 138474007) is [(4aR,8aS)-4a-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone.
What is the SMILES notation for [(4aR,8aS)-4a-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone?
The canonical SMILES for [(4aR,8aS)-4a-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone is COc1cc(C(=O)N2CC[C@]3(c4ccccc4)CCCC[C@@H]3C2)ccc1OCCOC(F)(F)F.
What is the InChIKey of [(4aR,8aS)-4a-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone?
The InChIKey is BBNUIIDAWZFMOL-BWKNWUBXSA-N. The full InChI is InChI=1S/C26H30F3NO4/c1-32-23-17-19(10-11-22(23)33-15-16-34-26(27,28)29)24(31)30-14-13-25(20-7-3-2-4-8-20)12-6-5-9-21(25)18-30/h2-4,7-8,10-11,17,21H,5-6,9,12-16,18H2,1H3/t21-,25+/m1/s1.
What are the key properties of [(4aR,8aS)-4a-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone?
[(4aR,8aS)-4a-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone has a molecular weight of 477.52 g/mol, XLogP of 5.58, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aS)-4a-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone is sourced from PubChem (CID 138474007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).