9-[4-methyl-6-[3-(trifluoromethoxy)phenoxy]pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecane

C20H23F3N4O3 — CID 118960454

IUPAC9-[4-methyl-6-[3-(trifluoromethoxy)phenoxy]pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecane
SMILESCc1cc(Oc2cccc(OC(F)(F)F)c2)nc(N2CCC3(CC2)CNCCO3)n1
InChIInChI=1S/C20H23F3N4O3/c1-14-11-17(29-15-3-2-4-16(12-15)30-20(21,22)23)26-18(25-14)27-8-5-19(6-9-27)13-24-7-10-28-19/h2-4,11-12,24H,5-10,13H2,1H3
InChIKeyTUWDLKQWEYGQCT-UHFFFAOYSA-N
MW424.42 g/mol
LogP3.43
Rot. Bonds4

About 9-[4-methyl-6-[3-(trifluoromethoxy)phenoxy]pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecane

9-[4-methyl-6-[3-(trifluoromethoxy)phenoxy]pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecane (PubChem CID 118960454) has the molecular formula C20H23F3N4O3 and a molecular weight of 424.42 g/mol. Its IUPAC name is 9-[4-methyl-6-[3-(trifluoromethoxy)phenoxy]pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name9-[4-methyl-6-[3-(trifluoromethoxy)phenoxy]pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecane
PubChem CID118960454
Molecular FormulaC20H23F3N4O3
Molecular Weight424.42 g/mol
Exact Mass424.17
IUPAC Name9-[4-methyl-6-[3-(trifluoromethoxy)phenoxy]pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecane
SMILESCc1cc(Oc2cccc(OC(F)(F)F)c2)nc(N2CCC3(CC2)CNCCO3)n1
InChIInChI=1S/C20H23F3N4O3/c1-14-11-17(29-15-3-2-4-16(12-15)30-20(21,22)23)26-18(25-14)27-8-5-19(6-9-27)13-24-7-10-28-19/h2-4,11-12,24H,5-10,13H2,1H3
InChIKeyTUWDLKQWEYGQCT-UHFFFAOYSA-N
XLogP3.43
TPSA68.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(4-Methyl-6-phenoxypyrimidin-2-yl)morpholine
CID 921200
4-[4-(3-Methoxyphenoxy)-6-methyl-2-pyridinyl]morpholine
CID 71457224
N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-4-phenoxypiperidine-1-carboxamide
CID 117869944
US9920053, Example 23
CID 118958205
US9920053, Example 11
CID 118958207
US9920053, Example 7
CID 118958406
US9920053, Example 39
CID 118958421
US9920053, Example 20
CID 118958436
US9920053, Example 24
CID 118958437
US9920053, Example 5
CID 118958439
US9920053, Example 29
CID 118958475
US9920053, Example 3
CID 118958528

Frequently Asked Questions

What is the IUPAC name of 9-[4-methyl-6-[3-(trifluoromethoxy)phenoxy]pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecane?
The IUPAC name of 9-[4-methyl-6-[3-(trifluoromethoxy)phenoxy]pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecane (CID 118960454) is 9-[4-methyl-6-[3-(trifluoromethoxy)phenoxy]pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 9-[4-methyl-6-[3-(trifluoromethoxy)phenoxy]pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecane?
The canonical SMILES for 9-[4-methyl-6-[3-(trifluoromethoxy)phenoxy]pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecane is Cc1cc(Oc2cccc(OC(F)(F)F)c2)nc(N2CCC3(CC2)CNCCO3)n1.
What is the InChIKey of 9-[4-methyl-6-[3-(trifluoromethoxy)phenoxy]pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecane?
The InChIKey is TUWDLKQWEYGQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O3/c1-14-11-17(29-15-3-2-4-16(12-15)30-20(21,22)23)26-18(25-14)27-8-5-19(6-9-27)13-24-7-10-28-19/h2-4,11-12,24H,5-10,13H2,1H3.
What are the key properties of 9-[4-methyl-6-[3-(trifluoromethoxy)phenoxy]pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecane?
9-[4-methyl-6-[3-(trifluoromethoxy)phenoxy]pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecane has a molecular weight of 424.42 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-methyl-6-[3-(trifluoromethoxy)phenoxy]pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 118960454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).