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

C20H22ClF4N3O2 — CID 118960383

IUPAC9-[6-(3-fluorophenoxy)-4-(trifluoromethyl)-2-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecane;hydrochloride
SMILESCl.Fc1cccc(Oc2cc(C(F)(F)F)cc(N3CCC4(CC3)CNCCO4)n2)c1
InChIInChI=1S/C20H21F4N3O2.ClH/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;1H
InChIKeyCEPTXDATUUOEIE-UHFFFAOYSA-N
MW447.86 g/mol
LogP4.41
Rot. Bonds3

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

9-[6-(3-fluorophenoxy)-4-(trifluoromethyl)-2-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecane;hydrochloride (PubChem CID 118960383) has the molecular formula C20H22ClF4N3O2 and a molecular weight of 447.86 g/mol. Its IUPAC name is 9-[6-(3-fluorophenoxy)-4-(trifluoromethyl)-2-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecane;hydrochloride.

Molecular Properties

Compound Name9-[6-(3-fluorophenoxy)-4-(trifluoromethyl)-2-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecane;hydrochloride
PubChem CID118960383
Molecular FormulaC20H22ClF4N3O2
Molecular Weight447.86 g/mol
Exact Mass447.13
IUPAC Name9-[6-(3-fluorophenoxy)-4-(trifluoromethyl)-2-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecane;hydrochloride
SMILESCl.Fc1cccc(Oc2cc(C(F)(F)F)cc(N3CCC4(CC3)CNCCO4)n2)c1
InChIInChI=1S/C20H21F4N3O2.ClH/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;1H
InChIKeyCEPTXDATUUOEIE-UHFFFAOYSA-N
XLogP4.41
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.86
LogP ≤ 54.41
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;hydrochloride?
The IUPAC name of 9-[6-(3-fluorophenoxy)-4-(trifluoromethyl)-2-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecane;hydrochloride (CID 118960383) is 9-[6-(3-fluorophenoxy)-4-(trifluoromethyl)-2-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecane;hydrochloride.
What is the SMILES notation for 9-[6-(3-fluorophenoxy)-4-(trifluoromethyl)-2-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecane;hydrochloride?
The canonical SMILES for 9-[6-(3-fluorophenoxy)-4-(trifluoromethyl)-2-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecane;hydrochloride is Cl.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;hydrochloride?
The InChIKey is CEPTXDATUUOEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F4N3O2.ClH/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;1H.
What are the key properties of 9-[6-(3-fluorophenoxy)-4-(trifluoromethyl)-2-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecane;hydrochloride?
9-[6-(3-fluorophenoxy)-4-(trifluoromethyl)-2-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecane;hydrochloride has a molecular weight of 447.86 g/mol, XLogP of 4.41, 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;hydrochloride is sourced from PubChem (CID 118960383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).