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

C18H22F3N3O2 — CID 140794821

IUPAC[3-[2-cyclobutyl-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl] butanoate
SMILESCCCC(=O)OC1C2CN(c3cc(C(F)(F)F)nc(C4CCC4)n3)CC21
InChIInChI=1S/C18H22F3N3O2/c1-2-4-15(25)26-16-11-8-24(9-12(11)16)14-7-13(18(19,20)21)22-17(23-14)10-5-3-6-10/h7,10-12,16H,2-6,8-9H2,1H3
InChIKeyYIOIAZNRHPAIFT-UHFFFAOYSA-N
MW369.39 g/mol
LogP3.54
Rot. Bonds5

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

[3-[2-cyclobutyl-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl] butanoate (PubChem CID 140794821) has the molecular formula C18H22F3N3O2 and a molecular weight of 369.39 g/mol. Its IUPAC name is [3-[2-cyclobutyl-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl] butanoate.

Molecular Properties

Compound Name[3-[2-cyclobutyl-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl] butanoate
PubChem CID140794821
Molecular FormulaC18H22F3N3O2
Molecular Weight369.39 g/mol
Exact Mass369.17
IUPAC Name[3-[2-cyclobutyl-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl] butanoate
SMILESCCCC(=O)OC1C2CN(c3cc(C(F)(F)F)nc(C4CCC4)n3)CC21
InChIInChI=1S/C18H22F3N3O2/c1-2-4-15(25)26-16-11-8-24(9-12(11)16)14-7-13(18(19,20)21)22-17(23-14)10-5-3-6-10/h7,10-12,16H,2-6,8-9H2,1H3
InChIKeyYIOIAZNRHPAIFT-UHFFFAOYSA-N
XLogP3.54
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[2-cyclobutyl-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl] butanoate?
The IUPAC name of [3-[2-cyclobutyl-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl] butanoate (CID 140794821) is [3-[2-cyclobutyl-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl] butanoate.
What is the SMILES notation for [3-[2-cyclobutyl-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl] butanoate?
The canonical SMILES for [3-[2-cyclobutyl-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl] butanoate is CCCC(=O)OC1C2CN(c3cc(C(F)(F)F)nc(C4CCC4)n3)CC21.
What is the InChIKey of [3-[2-cyclobutyl-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl] butanoate?
The InChIKey is YIOIAZNRHPAIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O2/c1-2-4-15(25)26-16-11-8-24(9-12(11)16)14-7-13(18(19,20)21)22-17(23-14)10-5-3-6-10/h7,10-12,16H,2-6,8-9H2,1H3.
What are the key properties of [3-[2-cyclobutyl-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl] butanoate?
[3-[2-cyclobutyl-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl] butanoate has a molecular weight of 369.39 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-cyclobutyl-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl] butanoate is sourced from PubChem (CID 140794821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).