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

C14H15ClF3N3O2 — CID 140794835

IUPAC[3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl] butanoate
SMILESCCCC(=O)OC1C2CN(c3cc(C(F)(F)F)nc(Cl)n3)CC21
InChIInChI=1S/C14H15ClF3N3O2/c1-2-3-11(22)23-12-7-5-21(6-8(7)12)10-4-9(14(16,17)18)19-13(15)20-10/h4,7-8,12H,2-3,5-6H2,1H3
InChIKeyORRBOVQEEFLYNV-UHFFFAOYSA-N
MW349.74 g/mol
LogP2.93
Rot. Bonds4

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

[3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl] butanoate (PubChem CID 140794835) has the molecular formula C14H15ClF3N3O2 and a molecular weight of 349.74 g/mol. Its IUPAC name is [3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl] butanoate.

Molecular Properties

Compound Name[3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl] butanoate
PubChem CID140794835
Molecular FormulaC14H15ClF3N3O2
Molecular Weight349.74 g/mol
Exact Mass349.08
IUPAC Name[3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl] butanoate
SMILESCCCC(=O)OC1C2CN(c3cc(C(F)(F)F)nc(Cl)n3)CC21
InChIInChI=1S/C14H15ClF3N3O2/c1-2-3-11(22)23-12-7-5-21(6-8(7)12)10-4-9(14(16,17)18)19-13(15)20-10/h4,7-8,12H,2-3,5-6H2,1H3
InChIKeyORRBOVQEEFLYNV-UHFFFAOYSA-N
XLogP2.93
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.74
LogP ≤ 52.93
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] butanoate?
The IUPAC name of [3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl] butanoate (CID 140794835) is [3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl] butanoate.
What is the SMILES notation for [3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl] butanoate?
The canonical SMILES for [3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl] butanoate is CCCC(=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] butanoate?
The InChIKey is ORRBOVQEEFLYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF3N3O2/c1-2-3-11(22)23-12-7-5-21(6-8(7)12)10-4-9(14(16,17)18)19-13(15)20-10/h4,7-8,12H,2-3,5-6H2,1H3.
What are the key properties of [3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl] butanoate?
[3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl] butanoate has a molecular weight of 349.74 g/mol, XLogP of 2.93, 4 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] butanoate is sourced from PubChem (CID 140794835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).