N-propyl-3-(2,2,2-trifluoroacetyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

C13H20F3N3O2 — CID 87497858

IUPACN-propyl-3-(2,2,2-trifluoroacetyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
SMILESCCCNC(=O)N1CC2CCC1CN(C(=O)C(F)(F)F)C2
InChIInChI=1S/C13H20F3N3O2/c1-2-5-17-12(21)19-7-9-3-4-10(19)8-18(6-9)11(20)13(14,15)16/h9-10H,2-8H2,1H3,(H,17,21)
InChIKeyJCSABCPEPVVOKV-UHFFFAOYSA-N
MW307.32 g/mol
LogP1.59
Rot. Bonds2

About N-propyl-3-(2,2,2-trifluoroacetyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

N-propyl-3-(2,2,2-trifluoroacetyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide (PubChem CID 87497858) has the molecular formula C13H20F3N3O2 and a molecular weight of 307.32 g/mol. Its IUPAC name is N-propyl-3-(2,2,2-trifluoroacetyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide.

Molecular Properties

Compound NameN-propyl-3-(2,2,2-trifluoroacetyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
PubChem CID87497858
Molecular FormulaC13H20F3N3O2
Molecular Weight307.32 g/mol
Exact Mass307.15
IUPAC NameN-propyl-3-(2,2,2-trifluoroacetyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
SMILESCCCNC(=O)N1CC2CCC1CN(C(=O)C(F)(F)F)C2
InChIInChI=1S/C13H20F3N3O2/c1-2-5-17-12(21)19-7-9-3-4-10(19)8-18(6-9)11(20)13(14,15)16/h9-10H,2-8H2,1H3,(H,17,21)
InChIKeyJCSABCPEPVVOKV-UHFFFAOYSA-N
XLogP1.59
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-propyl-3-(2,2,2-trifluoroacetyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide?
The IUPAC name of N-propyl-3-(2,2,2-trifluoroacetyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide (CID 87497858) is N-propyl-3-(2,2,2-trifluoroacetyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide.
What is the SMILES notation for N-propyl-3-(2,2,2-trifluoroacetyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide?
The canonical SMILES for N-propyl-3-(2,2,2-trifluoroacetyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide is CCCNC(=O)N1CC2CCC1CN(C(=O)C(F)(F)F)C2.
What is the InChIKey of N-propyl-3-(2,2,2-trifluoroacetyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide?
The InChIKey is JCSABCPEPVVOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3O2/c1-2-5-17-12(21)19-7-9-3-4-10(19)8-18(6-9)11(20)13(14,15)16/h9-10H,2-8H2,1H3,(H,17,21).
What are the key properties of N-propyl-3-(2,2,2-trifluoroacetyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide?
N-propyl-3-(2,2,2-trifluoroacetyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide has a molecular weight of 307.32 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-3-(2,2,2-trifluoroacetyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide is sourced from PubChem (CID 87497858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).