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

C19H25F3N2O2 — CID 139387223

IUPAC3-[9-methoxy-3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide
SMILESCOC1(c2cccc(C(N)=O)c2)C2CCCC1CN(CCC(F)(F)F)C2
InChIInChI=1S/C19H25F3N2O2/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)
InChIKeyBCDKMPIVOVPCRM-UHFFFAOYSA-N
MW370.42 g/mol
LogP3.31
Rot. Bonds5

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

3-[9-methoxy-3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide (PubChem CID 139387223) has the molecular formula C19H25F3N2O2 and a molecular weight of 370.42 g/mol. Its IUPAC name is 3-[9-methoxy-3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide.

Molecular Properties

Compound Name3-[9-methoxy-3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide
PubChem CID139387223
Molecular FormulaC19H25F3N2O2
Molecular Weight370.42 g/mol
Exact Mass370.19
IUPAC Name3-[9-methoxy-3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide
SMILESCOC1(c2cccc(C(N)=O)c2)C2CCCC1CN(CCC(F)(F)F)C2
InChIInChI=1S/C19H25F3N2O2/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)
InChIKeyBCDKMPIVOVPCRM-UHFFFAOYSA-N
XLogP3.31
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[9-methoxy-3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide?
The IUPAC name of 3-[9-methoxy-3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide (CID 139387223) is 3-[9-methoxy-3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide.
What is the SMILES notation for 3-[9-methoxy-3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide?
The canonical SMILES for 3-[9-methoxy-3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide is COC1(c2cccc(C(N)=O)c2)C2CCCC1CN(CCC(F)(F)F)C2.
What is the InChIKey of 3-[9-methoxy-3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide?
The InChIKey is BCDKMPIVOVPCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N2O2/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).
What are the key properties of 3-[9-methoxy-3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide?
3-[9-methoxy-3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide has a molecular weight of 370.42 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-methoxy-3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide is sourced from PubChem (CID 139387223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).