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

C19H21ClF4N4O2 — CID 118960498

IUPAC9-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecane;hydrochloride
SMILESCl.Fc1cccc(Oc2cc(C(F)(F)F)nc(N3CCC4(CC3)CNCCO4)n2)c1
InChIInChI=1S/C19H20F4N4O2.ClH/c20-13-2-1-3-14(10-13)29-16-11-15(19(21,22)23)25-17(26-16)27-7-4-18(5-8-27)12-24-6-9-28-18;/h1-3,10-11,24H,4-9,12H2;1H
InChIKeyMJGRSFPWUHXJGZ-UHFFFAOYSA-N
MW448.85 g/mol
LogP3.81
Rot. Bonds3

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

9-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecane;hydrochloride (PubChem CID 118960498) has the molecular formula C19H21ClF4N4O2 and a molecular weight of 448.85 g/mol. Its IUPAC name is 9-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecane;hydrochloride.

Molecular Properties

Compound Name9-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecane;hydrochloride
PubChem CID118960498
Molecular FormulaC19H21ClF4N4O2
Molecular Weight448.85 g/mol
Exact Mass448.13
IUPAC Name9-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecane;hydrochloride
SMILESCl.Fc1cccc(Oc2cc(C(F)(F)F)nc(N3CCC4(CC3)CNCCO4)n2)c1
InChIInChI=1S/C19H20F4N4O2.ClH/c20-13-2-1-3-14(10-13)29-16-11-15(19(21,22)23)25-17(26-16)27-7-4-18(5-8-27)12-24-6-9-28-18;/h1-3,10-11,24H,4-9,12H2;1H
InChIKeyMJGRSFPWUHXJGZ-UHFFFAOYSA-N
XLogP3.81
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.85
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 9-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecane;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]undecane;hydrochloride?
The IUPAC name of 9-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecane;hydrochloride (CID 118960498) is 9-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecane;hydrochloride.
What is the SMILES notation for 9-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecane;hydrochloride?
The canonical SMILES for 9-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecane;hydrochloride is Cl.Fc1cccc(Oc2cc(C(F)(F)F)nc(N3CCC4(CC3)CNCCO4)n2)c1.
What is the InChIKey of 9-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecane;hydrochloride?
The InChIKey is MJGRSFPWUHXJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F4N4O2.ClH/c20-13-2-1-3-14(10-13)29-16-11-15(19(21,22)23)25-17(26-16)27-7-4-18(5-8-27)12-24-6-9-28-18;/h1-3,10-11,24H,4-9,12H2;1H.
What are the key properties of 9-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecane;hydrochloride?
9-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecane;hydrochloride has a molecular weight of 448.85 g/mol, XLogP of 3.81, 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]undecane;hydrochloride is sourced from PubChem (CID 118960498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).