2-benzhydryl-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid

C31H29F6NO5 — CID 19797463

IUPAC2-benzhydryl-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid
SMILESFC(F)(F)c1cc(COC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)cc(C(F)(F)F)c1.O=C(O)C(=O)O
InChIInChI=1S/C29H27F6NO.C2H2O4/c30-28(31,32)23-15-19(16-24(17-23)29(33,34)35)18-37-27-22-11-13-36(14-12-22)26(27)25(20-7-3-1-4-8-20)21-9-5-2-6-10-21;3-1(4)2(5)6/h1-10,15-17,22,25-27H,11-14,18H2;(H,3,4)(H,5,6)
InChIKeyQUHWMSNKBPLIKC-UHFFFAOYSA-N
MW609.56 g/mol
LogP6.69
Rot. Bonds6

About 2-benzhydryl-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid

2-benzhydryl-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid (PubChem CID 19797463) has the molecular formula C31H29F6NO5 and a molecular weight of 609.56 g/mol. Its IUPAC name is 2-benzhydryl-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid.

Molecular Properties

Compound Name2-benzhydryl-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid
PubChem CID19797463
Molecular FormulaC31H29F6NO5
Molecular Weight609.56 g/mol
Exact Mass609.19
IUPAC Name2-benzhydryl-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid
SMILESFC(F)(F)c1cc(COC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)cc(C(F)(F)F)c1.O=C(O)C(=O)O
InChIInChI=1S/C29H27F6NO.C2H2O4/c30-28(31,32)23-15-19(16-24(17-23)29(33,34)35)18-37-27-22-11-13-36(14-12-22)26(27)25(20-7-3-1-4-8-20)21-9-5-2-6-10-21;3-1(4)2(5)6/h1-10,15-17,22,25-27H,11-14,18H2;(H,3,4)(H,5,6)
InChIKeyQUHWMSNKBPLIKC-UHFFFAOYSA-N
XLogP6.69
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.56
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
(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
2-Benzhydryl-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane
CID 10414293
(2S,3R)-2-Benzhydryl-3-(3,5-bis-trifluoromethyl-benzyloxy)-1-aza-bicyclo[2.2.2]octane
CID 10506124
(2R,3R)-2-Benzhydryl-3-(3,5-bis-trifluoromethyl-benzyloxy)-1-aza-bicyclo[2.2.2]octane
CID 10553958
3-(3,5-Bis-trifluoromethyl-benzyloxy)-2-(cyclohexyl-phenyl-methyl)-1-aza-bicyclo[2.2.2]octane
CID 19098236
3-(3,5-Bis-trifluoromethyl-benzyloxy)-2-(1,2-diphenyl-ethyl)-1-aza-bicyclo[2.2.2]octane
CID 19098237
2-Benzhydryl-3-(3,5-difluoro-benzyloxy)-1-aza-bicyclo[2.2.2]octane
CID 19797413
2-Benzhydryl-3-(2-fluoro-benzyloxy)-1-aza-bicyclo[2.2.2]octane
CID 19797414

Frequently Asked Questions

What is the IUPAC name of 2-benzhydryl-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid?
The IUPAC name of 2-benzhydryl-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid (CID 19797463) is 2-benzhydryl-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid.
What is the SMILES notation for 2-benzhydryl-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid?
The canonical SMILES for 2-benzhydryl-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid is FC(F)(F)c1cc(COC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)cc(C(F)(F)F)c1.O=C(O)C(=O)O.
What is the InChIKey of 2-benzhydryl-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid?
The InChIKey is QUHWMSNKBPLIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F6NO.C2H2O4/c30-28(31,32)23-15-19(16-24(17-23)29(33,34)35)18-37-27-22-11-13-36(14-12-22)26(27)25(20-7-3-1-4-8-20)21-9-5-2-6-10-21;3-1(4)2(5)6/h1-10,15-17,22,25-27H,11-14,18H2;(H,3,4)(H,5,6).
What are the key properties of 2-benzhydryl-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid?
2-benzhydryl-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid has a molecular weight of 609.56 g/mol, XLogP of 6.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryl-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid is sourced from PubChem (CID 19797463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).