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

C31H35F6NO5 — CID 19098235

IUPAC3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-[cyclohexyl(phenyl)methyl]-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/C29H33F6NO.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/h1,3-4,7-8,15-17,21-22,25-27H,2,5-6,9-14,18H2;(H,3,4)(H,5,6)
InChIKeyOKXOSVFTTOJUIA-UHFFFAOYSA-N
MW615.61 g/mol
LogP7.22
Rot. Bonds6

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

3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-[cyclohexyl(phenyl)methyl]-1-azabicyclo[2.2.2]octane;oxalic acid (PubChem CID 19098235) has the molecular formula C31H35F6NO5 and a molecular weight of 615.61 g/mol. Its IUPAC name is 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-[cyclohexyl(phenyl)methyl]-1-azabicyclo[2.2.2]octane;oxalic acid.

Molecular Properties

Compound Name3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-[cyclohexyl(phenyl)methyl]-1-azabicyclo[2.2.2]octane;oxalic acid
PubChem CID19098235
Molecular FormulaC31H35F6NO5
Molecular Weight615.61 g/mol
Exact Mass615.24
IUPAC Name3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-[cyclohexyl(phenyl)methyl]-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/C29H33F6NO.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/h1,3-4,7-8,15-17,21-22,25-27H,2,5-6,9-14,18H2;(H,3,4)(H,5,6)
InChIKeyOKXOSVFTTOJUIA-UHFFFAOYSA-N
XLogP7.22
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.61
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-[cyclohexyl(phenyl)methyl]-1-azabicyclo[2.2.2]octane;oxalic acid?
The IUPAC name of 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-[cyclohexyl(phenyl)methyl]-1-azabicyclo[2.2.2]octane;oxalic acid (CID 19098235) is 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-[cyclohexyl(phenyl)methyl]-1-azabicyclo[2.2.2]octane;oxalic acid.
What is the SMILES notation for 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-[cyclohexyl(phenyl)methyl]-1-azabicyclo[2.2.2]octane;oxalic acid?
The canonical SMILES for 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-[cyclohexyl(phenyl)methyl]-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 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-[cyclohexyl(phenyl)methyl]-1-azabicyclo[2.2.2]octane;oxalic acid?
The InChIKey is OKXOSVFTTOJUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F6NO.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/h1,3-4,7-8,15-17,21-22,25-27H,2,5-6,9-14,18H2;(H,3,4)(H,5,6).
What are the key properties of 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-[cyclohexyl(phenyl)methyl]-1-azabicyclo[2.2.2]octane;oxalic acid?
3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-[cyclohexyl(phenyl)methyl]-1-azabicyclo[2.2.2]octane;oxalic acid has a molecular weight of 615.61 g/mol, XLogP of 7.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-[cyclohexyl(phenyl)methyl]-1-azabicyclo[2.2.2]octane;oxalic acid is sourced from PubChem (CID 19098235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).