9-[6-(3-fluorophenoxy)-4-(trifluoromethyl)-2-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecane

C20H21F4N3O2 — CID 118960379

IUPAC9-[6-(3-fluorophenoxy)-4-(trifluoromethyl)-2-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecane
SMILESFc1cccc(Oc2cc(C(F)(F)F)cc(N3CCC4(CC3)CNCCO4)n2)c1
InChIInChI=1S/C20H21F4N3O2/c21-15-2-1-3-16(12-15)29-18-11-14(20(22,23)24)10-17(26-18)27-7-4-19(5-8-27)13-25-6-9-28-19/h1-3,10-12,25H,4-9,13H2
InChIKeyAQKXRQBPFRGBIM-UHFFFAOYSA-N
MW411.40 g/mol
LogP3.99
Rot. Bonds3

About 9-[6-(3-fluorophenoxy)-4-(trifluoromethyl)-2-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecane

9-[6-(3-fluorophenoxy)-4-(trifluoromethyl)-2-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecane (PubChem CID 118960379) has the molecular formula C20H21F4N3O2 and a molecular weight of 411.40 g/mol. Its IUPAC name is 9-[6-(3-fluorophenoxy)-4-(trifluoromethyl)-2-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name9-[6-(3-fluorophenoxy)-4-(trifluoromethyl)-2-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecane
PubChem CID118960379
Molecular FormulaC20H21F4N3O2
Molecular Weight411.40 g/mol
Exact Mass411.16
IUPAC Name9-[6-(3-fluorophenoxy)-4-(trifluoromethyl)-2-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecane
SMILESFc1cccc(Oc2cc(C(F)(F)F)cc(N3CCC4(CC3)CNCCO4)n2)c1
InChIInChI=1S/C20H21F4N3O2/c21-15-2-1-3-16(12-15)29-18-11-14(20(22,23)24)10-17(26-18)27-7-4-19(5-8-27)13-25-6-9-28-19/h1-3,10-12,25H,4-9,13H2
InChIKeyAQKXRQBPFRGBIM-UHFFFAOYSA-N
XLogP3.99
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.40
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[6-(3-fluorophenoxy)-4-(trifluoromethyl)-2-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecane?
The IUPAC name of 9-[6-(3-fluorophenoxy)-4-(trifluoromethyl)-2-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecane (CID 118960379) is 9-[6-(3-fluorophenoxy)-4-(trifluoromethyl)-2-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 9-[6-(3-fluorophenoxy)-4-(trifluoromethyl)-2-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecane?
The canonical SMILES for 9-[6-(3-fluorophenoxy)-4-(trifluoromethyl)-2-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecane is Fc1cccc(Oc2cc(C(F)(F)F)cc(N3CCC4(CC3)CNCCO4)n2)c1.
What is the InChIKey of 9-[6-(3-fluorophenoxy)-4-(trifluoromethyl)-2-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecane?
The InChIKey is AQKXRQBPFRGBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F4N3O2/c21-15-2-1-3-16(12-15)29-18-11-14(20(22,23)24)10-17(26-18)27-7-4-19(5-8-27)13-25-6-9-28-19/h1-3,10-12,25H,4-9,13H2.
What are the key properties of 9-[6-(3-fluorophenoxy)-4-(trifluoromethyl)-2-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecane?
9-[6-(3-fluorophenoxy)-4-(trifluoromethyl)-2-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecane has a molecular weight of 411.40 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[6-(3-fluorophenoxy)-4-(trifluoromethyl)-2-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 118960379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).