9-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C19H18F4N4O3 — CID 118960615

IUPAC9-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1COC2(CCN(c3nc(Oc4cccc(F)c4)cc(C(F)(F)F)n3)CC2)CN1
InChIInChI=1S/C19H18F4N4O3/c20-12-2-1-3-13(8-12)30-16-9-14(19(21,22)23)25-17(26-16)27-6-4-18(5-7-27)11-24-15(28)10-29-18/h1-3,8-9H,4-7,10-11H2,(H,24,28)
InChIKeyJZANIIBHVHLPQJ-UHFFFAOYSA-N
MW426.37 g/mol
LogP2.91
Rot. Bonds3

About 9-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

9-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 118960615) has the molecular formula C19H18F4N4O3 and a molecular weight of 426.37 g/mol. Its IUPAC name is 9-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID118960615
Molecular FormulaC19H18F4N4O3
Molecular Weight426.37 g/mol
Exact Mass426.13
IUPAC Name9-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1COC2(CCN(c3nc(Oc4cccc(F)c4)cc(C(F)(F)F)n3)CC2)CN1
InChIInChI=1S/C19H18F4N4O3/c20-12-2-1-3-13(8-12)30-16-9-14(19(21,22)23)25-17(26-16)27-6-4-18(5-7-27)11-24-15(28)10-29-18/h1-3,8-9H,4-7,10-11H2,(H,24,28)
InChIKeyJZANIIBHVHLPQJ-UHFFFAOYSA-N
XLogP2.91
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.37
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 118960615) is 9-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is O=C1COC2(CCN(c3nc(Oc4cccc(F)c4)cc(C(F)(F)F)n3)CC2)CN1.
What is the InChIKey of 9-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is JZANIIBHVHLPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4N4O3/c20-12-2-1-3-13(8-12)30-16-9-14(19(21,22)23)25-17(26-16)27-6-4-18(5-7-27)11-24-15(28)10-29-18/h1-3,8-9H,4-7,10-11H2,(H,24,28).
What are the key properties of 9-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
9-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 426.37 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 118960615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).