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

C14H22F3N3O2 — CID 137444448

IUPAC[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone
SMILESCC(C)N1CC2CCC(C1)N2C(=O)N1CC(O)(C(F)(F)F)C1
InChIInChI=1S/C14H22F3N3O2/c1-9(2)18-5-10-3-4-11(6-18)20(10)12(21)19-7-13(22,8-19)14(15,16)17/h9-11,22H,3-8H2,1-2H3
InChIKeyXASCBZRFXAGVDG-UHFFFAOYSA-N
MW321.34 g/mol
LogP1.27
Rot. Bonds1

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

[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone (PubChem CID 137444448) has the molecular formula C14H22F3N3O2 and a molecular weight of 321.34 g/mol. Its IUPAC name is [3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone.

Molecular Properties

Compound Name[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone
PubChem CID137444448
Molecular FormulaC14H22F3N3O2
Molecular Weight321.34 g/mol
Exact Mass321.17
IUPAC Name[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone
SMILESCC(C)N1CC2CCC(C1)N2C(=O)N1CC(O)(C(F)(F)F)C1
InChIInChI=1S/C14H22F3N3O2/c1-9(2)18-5-10-3-4-11(6-18)20(10)12(21)19-7-13(22,8-19)14(15,16)17/h9-11,22H,3-8H2,1-2H3
InChIKeyXASCBZRFXAGVDG-UHFFFAOYSA-N
XLogP1.27
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone?
The IUPAC name of [3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone (CID 137444448) is [3-hydroxy-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-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone?
The canonical SMILES for [3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone is CC(C)N1CC2CCC(C1)N2C(=O)N1CC(O)(C(F)(F)F)C1.
What is the InChIKey of [3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone?
The InChIKey is XASCBZRFXAGVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3N3O2/c1-9(2)18-5-10-3-4-11(6-18)20(10)12(21)19-7-13(22,8-19)14(15,16)17/h9-11,22H,3-8H2,1-2H3.
What are the key properties of [3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone?
[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone has a molecular weight of 321.34 g/mol, XLogP of 1.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone is sourced from PubChem (CID 137444448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).