methyl 2-[3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1-methyl-3-azabicyclo[3.1.0]hexan-6-yl]acetate

C14H15ClF3N3O2 — CID 154636929

IUPACmethyl 2-[3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1-methyl-3-azabicyclo[3.1.0]hexan-6-yl]acetate
SMILESCOC(=O)CC1C2CN(c3cc(C(F)(F)F)nc(Cl)n3)CC12C
InChIInChI=1S/C14H15ClF3N3O2/c1-13-6-21(5-8(13)7(13)3-11(22)23-2)10-4-9(14(16,17)18)19-12(15)20-10/h4,7-8H,3,5-6H2,1-2H3
InChIKeyJQFYFULOZDDXDF-UHFFFAOYSA-N
MW349.74 g/mol
LogP2.78
Rot. Bonds3

About methyl 2-[3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1-methyl-3-azabicyclo[3.1.0]hexan-6-yl]acetate

methyl 2-[3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1-methyl-3-azabicyclo[3.1.0]hexan-6-yl]acetate (PubChem CID 154636929) has the molecular formula C14H15ClF3N3O2 and a molecular weight of 349.74 g/mol. Its IUPAC name is methyl 2-[3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1-methyl-3-azabicyclo[3.1.0]hexan-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1-methyl-3-azabicyclo[3.1.0]hexan-6-yl]acetate
PubChem CID154636929
Molecular FormulaC14H15ClF3N3O2
Molecular Weight349.74 g/mol
Exact Mass349.08
IUPAC Namemethyl 2-[3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1-methyl-3-azabicyclo[3.1.0]hexan-6-yl]acetate
SMILESCOC(=O)CC1C2CN(c3cc(C(F)(F)F)nc(Cl)n3)CC12C
InChIInChI=1S/C14H15ClF3N3O2/c1-13-6-21(5-8(13)7(13)3-11(22)23-2)10-4-9(14(16,17)18)19-12(15)20-10/h4,7-8H,3,5-6H2,1-2H3
InChIKeyJQFYFULOZDDXDF-UHFFFAOYSA-N
XLogP2.78
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.74
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1-methyl-3-azabicyclo[3.1.0]hexan-6-yl]acetate?
The IUPAC name of methyl 2-[3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1-methyl-3-azabicyclo[3.1.0]hexan-6-yl]acetate (CID 154636929) is methyl 2-[3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1-methyl-3-azabicyclo[3.1.0]hexan-6-yl]acetate.
What is the SMILES notation for methyl 2-[3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1-methyl-3-azabicyclo[3.1.0]hexan-6-yl]acetate?
The canonical SMILES for methyl 2-[3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1-methyl-3-azabicyclo[3.1.0]hexan-6-yl]acetate is COC(=O)CC1C2CN(c3cc(C(F)(F)F)nc(Cl)n3)CC12C.
What is the InChIKey of methyl 2-[3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1-methyl-3-azabicyclo[3.1.0]hexan-6-yl]acetate?
The InChIKey is JQFYFULOZDDXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF3N3O2/c1-13-6-21(5-8(13)7(13)3-11(22)23-2)10-4-9(14(16,17)18)19-12(15)20-10/h4,7-8H,3,5-6H2,1-2H3.
What are the key properties of methyl 2-[3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1-methyl-3-azabicyclo[3.1.0]hexan-6-yl]acetate?
methyl 2-[3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1-methyl-3-azabicyclo[3.1.0]hexan-6-yl]acetate has a molecular weight of 349.74 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1-methyl-3-azabicyclo[3.1.0]hexan-6-yl]acetate is sourced from PubChem (CID 154636929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).