(3S,4R,5S,6R)-6-benzhydryl-N,N-dimethyl-5-[[3-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane-3-carboxamide

C31H33F3N2O2 — CID 139786557

IUPAC(3S,4R,5S,6R)-6-benzhydryl-N,N-dimethyl-5-[[3-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCN(C)C(=O)[C@@H]1CN2CC[C@H]1[C@H](OCc1cccc(C(F)(F)F)c1)[C@H]2C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H33F3N2O2/c1-35(2)30(37)26-19-36-17-16-25(26)29(38-20-21-10-9-15-24(18-21)31(32,33)34)28(36)27(22-11-5-3-6-12-22)23-13-7-4-8-14-23/h3-15,18,25-29H,16-17,19-20H2,1-2H3/t25-,26-,28-,29+/m1/s1
InChIKeyKDESXIPMOYHURY-HTCHUFIESA-N
MW522.61 g/mol
LogP5.83
Rot. Bonds7

About (3S,4R,5S,6R)-6-benzhydryl-N,N-dimethyl-5-[[3-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane-3-carboxamide

(3S,4R,5S,6R)-6-benzhydryl-N,N-dimethyl-5-[[3-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 139786557) has the molecular formula C31H33F3N2O2 and a molecular weight of 522.61 g/mol. Its IUPAC name is (3S,4R,5S,6R)-6-benzhydryl-N,N-dimethyl-5-[[3-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound Name(3S,4R,5S,6R)-6-benzhydryl-N,N-dimethyl-5-[[3-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane-3-carboxamide
PubChem CID139786557
Molecular FormulaC31H33F3N2O2
Molecular Weight522.61 g/mol
Exact Mass522.25
IUPAC Name(3S,4R,5S,6R)-6-benzhydryl-N,N-dimethyl-5-[[3-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCN(C)C(=O)[C@@H]1CN2CC[C@H]1[C@H](OCc1cccc(C(F)(F)F)c1)[C@H]2C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H33F3N2O2/c1-35(2)30(37)26-19-36-17-16-25(26)29(38-20-21-10-9-15-24(18-21)31(32,33)34)28(36)27(22-11-5-3-6-12-22)23-13-7-4-8-14-23/h3-15,18,25-29H,16-17,19-20H2,1-2H3/t25-,26-,28-,29+/m1/s1
InChIKeyKDESXIPMOYHURY-HTCHUFIESA-N
XLogP5.83
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.61
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S,6R)-6-benzhydryl-N,N-dimethyl-5-[[3-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of (3S,4R,5S,6R)-6-benzhydryl-N,N-dimethyl-5-[[3-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 139786557) is (3S,4R,5S,6R)-6-benzhydryl-N,N-dimethyl-5-[[3-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane-3-carboxamide.
What is the SMILES notation for (3S,4R,5S,6R)-6-benzhydryl-N,N-dimethyl-5-[[3-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for (3S,4R,5S,6R)-6-benzhydryl-N,N-dimethyl-5-[[3-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane-3-carboxamide is CN(C)C(=O)[C@@H]1CN2CC[C@H]1[C@H](OCc1cccc(C(F)(F)F)c1)[C@H]2C(c1ccccc1)c1ccccc1.
What is the InChIKey of (3S,4R,5S,6R)-6-benzhydryl-N,N-dimethyl-5-[[3-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is KDESXIPMOYHURY-HTCHUFIESA-N. The full InChI is InChI=1S/C31H33F3N2O2/c1-35(2)30(37)26-19-36-17-16-25(26)29(38-20-21-10-9-15-24(18-21)31(32,33)34)28(36)27(22-11-5-3-6-12-22)23-13-7-4-8-14-23/h3-15,18,25-29H,16-17,19-20H2,1-2H3/t25-,26-,28-,29+/m1/s1.
What are the key properties of (3S,4R,5S,6R)-6-benzhydryl-N,N-dimethyl-5-[[3-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane-3-carboxamide?
(3S,4R,5S,6R)-6-benzhydryl-N,N-dimethyl-5-[[3-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 522.61 g/mol, XLogP of 5.83, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S,6R)-6-benzhydryl-N,N-dimethyl-5-[[3-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 139786557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).