3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(1,2-diphenylethyl)-1-azabicyclo[2.2.2]octane

C30H29F6NO — CID 19098237

IUPAC3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(1,2-diphenylethyl)-1-azabicyclo[2.2.2]octane
SMILESFC(F)(F)c1cc(COC2C3CCN(CC3)C2C(Cc2ccccc2)c2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C30H29F6NO/c31-29(32,33)24-15-21(16-25(18-24)30(34,35)36)19-38-28-23-11-13-37(14-12-23)27(28)26(22-9-5-2-6-10-22)17-20-7-3-1-4-8-20/h1-10,15-16,18,23,26-28H,11-14,17,19H2
InChIKeyKJQHHFWZKACGAF-UHFFFAOYSA-N
MW533.56 g/mol
LogP7.73
Rot. Bonds7

About 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(1,2-diphenylethyl)-1-azabicyclo[2.2.2]octane

3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(1,2-diphenylethyl)-1-azabicyclo[2.2.2]octane (PubChem CID 19098237) has the molecular formula C30H29F6NO and a molecular weight of 533.56 g/mol. Its IUPAC name is 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(1,2-diphenylethyl)-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(1,2-diphenylethyl)-1-azabicyclo[2.2.2]octane
PubChem CID19098237
Molecular FormulaC30H29F6NO
Molecular Weight533.56 g/mol
Exact Mass533.22
IUPAC Name3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(1,2-diphenylethyl)-1-azabicyclo[2.2.2]octane
SMILESFC(F)(F)c1cc(COC2C3CCN(CC3)C2C(Cc2ccccc2)c2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C30H29F6NO/c31-29(32,33)24-15-21(16-25(18-24)30(34,35)36)19-38-28-23-11-13-37(14-12-23)27(28)26(22-9-5-2-6-10-22)17-20-7-3-1-4-8-20/h1-10,15-16,18,23,26-28H,11-14,17,19H2
InChIKeyKJQHHFWZKACGAF-UHFFFAOYSA-N
XLogP7.73
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.56
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(1,2-diphenylethyl)-1-azabicyclo[2.2.2]octane with MolForge

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Related Compounds

Oxaflozane
CID 432824
2-Benzhydryl-3-(3,5-bis-trifluoromethyl-benzyloxy)-1-aza-bicyclo[2.2.2]octane
CID 9892852
2-Benzhydryl-3-(3,5-dimethyl-benzyloxy)-1-aza-bicyclo[2.2.2]octane
CID 10341570
(2R,3S)-2-Benzhydryl-3-(3,5-bis-trifluoromethyl-benzyloxy)-1-aza-bicyclo[2.2.2]octane
CID 10553959
1-{2-[bis(4-fluorophenyl)methoxy]ethyl}-4-[(2S)-1-fluoro-3-phenylpropan-2-yl]piperazine
CID 24825335
1-{2-[bis(4-fluorophenyl)methoxy]ethyl}-4-[(2R)-1-fluoro-3-phenylpropan-2-yl]piperazine
CID 24825336
1-{2-[Bis-(4-fluoro-phenyl)-methoxy]-ethyl}-4-(3-phenyl-propyl)-piperidine
CID 44316307
2-Benzhydryl-3-(3-iodo-5-methyl-benzyloxy)-1-aza-bicyclo[2.2.2]octane
CID 19797422
2-Benzhydryl-3-(3-methyl-5-trimethylsilanyl-benzyloxy)-1-aza-bicyclo[2.2.2]octane
CID 19797472
(2S,3S)-3-(3,5-Bis-trifluoromethyl-benzyloxy)-2-phenyl-1-aza-bicyclo[2.2.2]octane
CID 44294293
(2S,3S)-2-Benzhydryl-3-(3,5-dimethyl-benzyloxy)-1-aza-bicyclo[2.2.2]octane
CID 44458328
3-[(3,5-Dimethylphenyl)methyloxy]-2-(1,2-diphenylethyl)-1-azabicyclo[2.2.2]octane
CID 9888665

Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(1,2-diphenylethyl)-1-azabicyclo[2.2.2]octane?
The IUPAC name of 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(1,2-diphenylethyl)-1-azabicyclo[2.2.2]octane (CID 19098237) is 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(1,2-diphenylethyl)-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(1,2-diphenylethyl)-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(1,2-diphenylethyl)-1-azabicyclo[2.2.2]octane is FC(F)(F)c1cc(COC2C3CCN(CC3)C2C(Cc2ccccc2)c2ccccc2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(1,2-diphenylethyl)-1-azabicyclo[2.2.2]octane?
The InChIKey is KJQHHFWZKACGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F6NO/c31-29(32,33)24-15-21(16-25(18-24)30(34,35)36)19-38-28-23-11-13-37(14-12-23)27(28)26(22-9-5-2-6-10-22)17-20-7-3-1-4-8-20/h1-10,15-16,18,23,26-28H,11-14,17,19H2.
What are the key properties of 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(1,2-diphenylethyl)-1-azabicyclo[2.2.2]octane?
3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(1,2-diphenylethyl)-1-azabicyclo[2.2.2]octane has a molecular weight of 533.56 g/mol, XLogP of 7.73, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(1,2-diphenylethyl)-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 19098237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).