3-[(1S,5R)-9-methoxy-3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride

C19H26ClF3N2O2 — CID 139367864

IUPAC3-[(1S,5R)-9-methoxy-3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride
SMILESCOC1(c2cccc(C(N)=O)c2)[C@@H]2CCC[C@H]1CN(CCC(F)(F)F)C2.Cl
InChIInChI=1S/C19H25F3N2O2.ClH/c1-26-19(14-5-2-4-13(10-14)17(23)25)15-6-3-7-16(19)12-24(11-15)9-8-18(20,21)22;/h2,4-5,10,15-16H,3,6-9,11-12H2,1H3,(H2,23,25);1H/t15-,16+,19?;
InChIKeyXSVDAGIXJKSSTI-XDTGIFKXSA-N
MW406.88 g/mol
LogP3.73
Rot. Bonds5

About 3-[(1S,5R)-9-methoxy-3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride

3-[(1S,5R)-9-methoxy-3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride (PubChem CID 139367864) has the molecular formula C19H26ClF3N2O2 and a molecular weight of 406.88 g/mol. Its IUPAC name is 3-[(1S,5R)-9-methoxy-3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride.

Molecular Properties

Compound Name3-[(1S,5R)-9-methoxy-3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride
PubChem CID139367864
Molecular FormulaC19H26ClF3N2O2
Molecular Weight406.88 g/mol
Exact Mass406.16
IUPAC Name3-[(1S,5R)-9-methoxy-3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride
SMILESCOC1(c2cccc(C(N)=O)c2)[C@@H]2CCC[C@H]1CN(CCC(F)(F)F)C2.Cl
InChIInChI=1S/C19H25F3N2O2.ClH/c1-26-19(14-5-2-4-13(10-14)17(23)25)15-6-3-7-16(19)12-24(11-15)9-8-18(20,21)22;/h2,4-5,10,15-16H,3,6-9,11-12H2,1H3,(H2,23,25);1H/t15-,16+,19?;
InChIKeyXSVDAGIXJKSSTI-XDTGIFKXSA-N
XLogP3.73
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.88
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,5R)-9-methoxy-3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride?
The IUPAC name of 3-[(1S,5R)-9-methoxy-3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride (CID 139367864) is 3-[(1S,5R)-9-methoxy-3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride.
What is the SMILES notation for 3-[(1S,5R)-9-methoxy-3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride?
The canonical SMILES for 3-[(1S,5R)-9-methoxy-3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride is COC1(c2cccc(C(N)=O)c2)[C@@H]2CCC[C@H]1CN(CCC(F)(F)F)C2.Cl.
What is the InChIKey of 3-[(1S,5R)-9-methoxy-3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride?
The InChIKey is XSVDAGIXJKSSTI-XDTGIFKXSA-N. The full InChI is InChI=1S/C19H25F3N2O2.ClH/c1-26-19(14-5-2-4-13(10-14)17(23)25)15-6-3-7-16(19)12-24(11-15)9-8-18(20,21)22;/h2,4-5,10,15-16H,3,6-9,11-12H2,1H3,(H2,23,25);1H/t15-,16+,19?;.
What are the key properties of 3-[(1S,5R)-9-methoxy-3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride?
3-[(1S,5R)-9-methoxy-3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride has a molecular weight of 406.88 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,5R)-9-methoxy-3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride is sourced from PubChem (CID 139367864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).