[3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl] propanoate

C13H13ClF3N3O2 — CID 140794833

IUPAC[3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl] propanoate
SMILESCCC(=O)OC1C2CN(c3cc(C(F)(F)F)nc(Cl)n3)CC21
InChIInChI=1S/C13H13ClF3N3O2/c1-2-10(21)22-11-6-4-20(5-7(6)11)9-3-8(13(15,16)17)18-12(14)19-9/h3,6-7,11H,2,4-5H2,1H3
InChIKeyYFGSGDWXISBBMK-UHFFFAOYSA-N
MW335.71 g/mol
LogP2.54
Rot. Bonds3

About [3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl] propanoate

[3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl] propanoate (PubChem CID 140794833) has the molecular formula C13H13ClF3N3O2 and a molecular weight of 335.71 g/mol. Its IUPAC name is [3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl] propanoate.

Molecular Properties

Compound Name[3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl] propanoate
PubChem CID140794833
Molecular FormulaC13H13ClF3N3O2
Molecular Weight335.71 g/mol
Exact Mass335.06
IUPAC Name[3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl] propanoate
SMILESCCC(=O)OC1C2CN(c3cc(C(F)(F)F)nc(Cl)n3)CC21
InChIInChI=1S/C13H13ClF3N3O2/c1-2-10(21)22-11-6-4-20(5-7(6)11)9-3-8(13(15,16)17)18-12(14)19-9/h3,6-7,11H,2,4-5H2,1H3
InChIKeyYFGSGDWXISBBMK-UHFFFAOYSA-N
XLogP2.54
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.71
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl] propanoate?
The IUPAC name of [3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl] propanoate (CID 140794833) is [3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl] propanoate.
What is the SMILES notation for [3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl] propanoate?
The canonical SMILES for [3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl] propanoate is CCC(=O)OC1C2CN(c3cc(C(F)(F)F)nc(Cl)n3)CC21.
What is the InChIKey of [3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl] propanoate?
The InChIKey is YFGSGDWXISBBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3N3O2/c1-2-10(21)22-11-6-4-20(5-7(6)11)9-3-8(13(15,16)17)18-12(14)19-9/h3,6-7,11H,2,4-5H2,1H3.
What are the key properties of [3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl] propanoate?
[3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl] propanoate has a molecular weight of 335.71 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl] propanoate is sourced from PubChem (CID 140794833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).