3-[3-(4,4-difluorocyclohexyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide

C22H30F2N2O2 — CID 139383540

IUPAC3-[3-(4,4-difluorocyclohexyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide
SMILESCOC1(c2cccc(C(N)=O)c2)C2CCCC1CN(C1CCC(F)(F)CC1)C2
InChIInChI=1S/C22H30F2N2O2/c1-28-22(16-5-2-4-15(12-16)20(25)27)17-6-3-7-18(22)14-26(13-17)19-8-10-21(23,24)11-9-19/h2,4-5,12,17-19H,3,6-11,13-14H2,1H3,(H2,25,27)
InChIKeyUBMJENIMJKFCJR-UHFFFAOYSA-N
MW392.49 g/mol
LogP3.94
Rot. Bonds4

About 3-[3-(4,4-difluorocyclohexyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide

3-[3-(4,4-difluorocyclohexyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide (PubChem CID 139383540) has the molecular formula C22H30F2N2O2 and a molecular weight of 392.49 g/mol. Its IUPAC name is 3-[3-(4,4-difluorocyclohexyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide.

Molecular Properties

Compound Name3-[3-(4,4-difluorocyclohexyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide
PubChem CID139383540
Molecular FormulaC22H30F2N2O2
Molecular Weight392.49 g/mol
Exact Mass392.23
IUPAC Name3-[3-(4,4-difluorocyclohexyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide
SMILESCOC1(c2cccc(C(N)=O)c2)C2CCCC1CN(C1CCC(F)(F)CC1)C2
InChIInChI=1S/C22H30F2N2O2/c1-28-22(16-5-2-4-15(12-16)20(25)27)17-6-3-7-18(22)14-26(13-17)19-8-10-21(23,24)11-9-19/h2,4-5,12,17-19H,3,6-11,13-14H2,1H3,(H2,25,27)
InChIKeyUBMJENIMJKFCJR-UHFFFAOYSA-N
XLogP3.94
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4,4-difluorocyclohexyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide?
The IUPAC name of 3-[3-(4,4-difluorocyclohexyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide (CID 139383540) is 3-[3-(4,4-difluorocyclohexyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide.
What is the SMILES notation for 3-[3-(4,4-difluorocyclohexyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide?
The canonical SMILES for 3-[3-(4,4-difluorocyclohexyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide is COC1(c2cccc(C(N)=O)c2)C2CCCC1CN(C1CCC(F)(F)CC1)C2.
What is the InChIKey of 3-[3-(4,4-difluorocyclohexyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide?
The InChIKey is UBMJENIMJKFCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F2N2O2/c1-28-22(16-5-2-4-15(12-16)20(25)27)17-6-3-7-18(22)14-26(13-17)19-8-10-21(23,24)11-9-19/h2,4-5,12,17-19H,3,6-11,13-14H2,1H3,(H2,25,27).
What are the key properties of 3-[3-(4,4-difluorocyclohexyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide?
3-[3-(4,4-difluorocyclohexyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide has a molecular weight of 392.49 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4,4-difluorocyclohexyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide is sourced from PubChem (CID 139383540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).