[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone

C15H24F3N3O2 — CID 140929212

IUPAC[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone
SMILESCOC1(C(F)(F)F)CN(C(=O)N2C3CCC2CN(C(C)C)C3)C1
InChIInChI=1S/C15H24F3N3O2/c1-10(2)19-6-11-4-5-12(7-19)21(11)13(22)20-8-14(9-20,23-3)15(16,17)18/h10-12H,4-9H2,1-3H3
InChIKeyTUXNOJYIVVXZEJ-UHFFFAOYSA-N
MW335.37 g/mol
LogP1.93
Rot. Bonds2

About [3-methoxy-3-(trifluoromethyl)azetidin-1-yl]-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone

[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone (PubChem CID 140929212) has the molecular formula C15H24F3N3O2 and a molecular weight of 335.37 g/mol. Its IUPAC name is [3-methoxy-3-(trifluoromethyl)azetidin-1-yl]-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone.

Molecular Properties

Compound Name[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone
PubChem CID140929212
Molecular FormulaC15H24F3N3O2
Molecular Weight335.37 g/mol
Exact Mass335.18
IUPAC Name[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone
SMILESCOC1(C(F)(F)F)CN(C(=O)N2C3CCC2CN(C(C)C)C3)C1
InChIInChI=1S/C15H24F3N3O2/c1-10(2)19-6-11-4-5-12(7-19)21(11)13(22)20-8-14(9-20,23-3)15(16,17)18/h10-12H,4-9H2,1-3H3
InChIKeyTUXNOJYIVVXZEJ-UHFFFAOYSA-N
XLogP1.93
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-methoxy-3-(trifluoromethyl)azetidin-1-yl]-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone?
The IUPAC name of [3-methoxy-3-(trifluoromethyl)azetidin-1-yl]-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone (CID 140929212) is [3-methoxy-3-(trifluoromethyl)azetidin-1-yl]-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone.
What is the SMILES notation for [3-methoxy-3-(trifluoromethyl)azetidin-1-yl]-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone?
The canonical SMILES for [3-methoxy-3-(trifluoromethyl)azetidin-1-yl]-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone is COC1(C(F)(F)F)CN(C(=O)N2C3CCC2CN(C(C)C)C3)C1.
What is the InChIKey of [3-methoxy-3-(trifluoromethyl)azetidin-1-yl]-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone?
The InChIKey is TUXNOJYIVVXZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F3N3O2/c1-10(2)19-6-11-4-5-12(7-19)21(11)13(22)20-8-14(9-20,23-3)15(16,17)18/h10-12H,4-9H2,1-3H3.
What are the key properties of [3-methoxy-3-(trifluoromethyl)azetidin-1-yl]-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone?
[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone has a molecular weight of 335.37 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-3-(trifluoromethyl)azetidin-1-yl]-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone is sourced from PubChem (CID 140929212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).