N-[3-(trifluoromethoxy)phenyl]-1,5-diazabicyclo[3.2.2]nonane-6-carboxamide

C15H18F3N3O2 — CID 75394664

IUPACN-[3-(trifluoromethoxy)phenyl]-1,5-diazabicyclo[3.2.2]nonane-6-carboxamide
SMILESO=C(Nc1cccc(OC(F)(F)F)c1)C1CN2CCCN1CC2
InChIInChI=1S/C15H18F3N3O2/c16-15(17,18)23-12-4-1-3-11(9-12)19-14(22)13-10-20-5-2-6-21(13)8-7-20/h1,3-4,9,13H,2,5-8,10H2,(H,19,22)
InChIKeyJSPSSMDGIHOHLL-UHFFFAOYSA-N
MW329.32 g/mol
LogP1.91
Rot. Bonds3

About N-[3-(trifluoromethoxy)phenyl]-1,5-diazabicyclo[3.2.2]nonane-6-carboxamide

N-[3-(trifluoromethoxy)phenyl]-1,5-diazabicyclo[3.2.2]nonane-6-carboxamide (PubChem CID 75394664) has the molecular formula C15H18F3N3O2 and a molecular weight of 329.32 g/mol. Its IUPAC name is N-[3-(trifluoromethoxy)phenyl]-1,5-diazabicyclo[3.2.2]nonane-6-carboxamide.

Molecular Properties

Compound NameN-[3-(trifluoromethoxy)phenyl]-1,5-diazabicyclo[3.2.2]nonane-6-carboxamide
PubChem CID75394664
Molecular FormulaC15H18F3N3O2
Molecular Weight329.32 g/mol
Exact Mass329.14
IUPAC NameN-[3-(trifluoromethoxy)phenyl]-1,5-diazabicyclo[3.2.2]nonane-6-carboxamide
SMILESO=C(Nc1cccc(OC(F)(F)F)c1)C1CN2CCCN1CC2
InChIInChI=1S/C15H18F3N3O2/c16-15(17,18)23-12-4-1-3-11(9-12)19-14(22)13-10-20-5-2-6-21(13)8-7-20/h1,3-4,9,13H,2,5-8,10H2,(H,19,22)
InChIKeyJSPSSMDGIHOHLL-UHFFFAOYSA-N
XLogP1.91
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(trifluoromethoxy)phenyl]-1,5-diazabicyclo[3.2.2]nonane-6-carboxamide?
The IUPAC name of N-[3-(trifluoromethoxy)phenyl]-1,5-diazabicyclo[3.2.2]nonane-6-carboxamide (CID 75394664) is N-[3-(trifluoromethoxy)phenyl]-1,5-diazabicyclo[3.2.2]nonane-6-carboxamide.
What is the SMILES notation for N-[3-(trifluoromethoxy)phenyl]-1,5-diazabicyclo[3.2.2]nonane-6-carboxamide?
The canonical SMILES for N-[3-(trifluoromethoxy)phenyl]-1,5-diazabicyclo[3.2.2]nonane-6-carboxamide is O=C(Nc1cccc(OC(F)(F)F)c1)C1CN2CCCN1CC2.
What is the InChIKey of N-[3-(trifluoromethoxy)phenyl]-1,5-diazabicyclo[3.2.2]nonane-6-carboxamide?
The InChIKey is JSPSSMDGIHOHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O2/c16-15(17,18)23-12-4-1-3-11(9-12)19-14(22)13-10-20-5-2-6-21(13)8-7-20/h1,3-4,9,13H,2,5-8,10H2,(H,19,22).
What are the key properties of N-[3-(trifluoromethoxy)phenyl]-1,5-diazabicyclo[3.2.2]nonane-6-carboxamide?
N-[3-(trifluoromethoxy)phenyl]-1,5-diazabicyclo[3.2.2]nonane-6-carboxamide has a molecular weight of 329.32 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(trifluoromethoxy)phenyl]-1,5-diazabicyclo[3.2.2]nonane-6-carboxamide is sourced from PubChem (CID 75394664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).