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

C29H27F6NO — CID 10553959

IUPAC(2R,3S)-2-benzhydryl-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane
SMILESFC(F)(F)c1cc(CO[C@H]2C3CCN(CC3)[C@@H]2C(c2ccccc2)c2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C29H27F6NO/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/h1-10,15-17,22,25-27H,11-14,18H2/t26-,27+/m1/s1
InChIKeyNNQQINUYFDRYPI-SXOMAYOGSA-N
MW519.53 g/mol
LogP7.54
Rot. Bonds6

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

(2R,3S)-2-benzhydryl-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane (PubChem CID 10553959) has the molecular formula C29H27F6NO and a molecular weight of 519.53 g/mol. Its IUPAC name is (2R,3S)-2-benzhydryl-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(2R,3S)-2-benzhydryl-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane
PubChem CID10553959
Molecular FormulaC29H27F6NO
Molecular Weight519.53 g/mol
Exact Mass519.20
IUPAC Name(2R,3S)-2-benzhydryl-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane
SMILESFC(F)(F)c1cc(CO[C@H]2C3CCN(CC3)[C@@H]2C(c2ccccc2)c2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C29H27F6NO/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/h1-10,15-17,22,25-27H,11-14,18H2/t26-,27+/m1/s1
InChIKeyNNQQINUYFDRYPI-SXOMAYOGSA-N
XLogP7.54
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.53
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-benzhydryl-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane?
The IUPAC name of (2R,3S)-2-benzhydryl-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane (CID 10553959) is (2R,3S)-2-benzhydryl-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for (2R,3S)-2-benzhydryl-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane?
The canonical SMILES for (2R,3S)-2-benzhydryl-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane is FC(F)(F)c1cc(CO[C@H]2C3CCN(CC3)[C@@H]2C(c2ccccc2)c2ccccc2)cc(C(F)(F)F)c1.
What is the InChIKey of (2R,3S)-2-benzhydryl-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane?
The InChIKey is NNQQINUYFDRYPI-SXOMAYOGSA-N. The full InChI is InChI=1S/C29H27F6NO/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/h1-10,15-17,22,25-27H,11-14,18H2/t26-,27+/m1/s1.
What are the key properties of (2R,3S)-2-benzhydryl-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane?
(2R,3S)-2-benzhydryl-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane has a molecular weight of 519.53 g/mol, XLogP of 7.54, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-benzhydryl-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 10553959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).