9-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane

C19H21F4N5O — CID 118960533

IUPAC9-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane
SMILESFc1cccc(Oc2cc(C(F)(F)F)nc(N3CCC4(CC3)CNCCN4)n2)c1
InChIInChI=1S/C19H21F4N5O/c20-13-2-1-3-14(10-13)29-16-11-15(19(21,22)23)26-17(27-16)28-8-4-18(5-9-28)12-24-6-7-25-18/h1-3,10-11,24-25H,4-9,12H2
InChIKeyXNETVVQWLBRUNT-UHFFFAOYSA-N
MW411.40 g/mol
LogP2.96
Rot. Bonds3

About 9-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane

9-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane (PubChem CID 118960533) has the molecular formula C19H21F4N5O and a molecular weight of 411.40 g/mol. Its IUPAC name is 9-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane.

Molecular Properties

Compound Name9-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane
PubChem CID118960533
Molecular FormulaC19H21F4N5O
Molecular Weight411.40 g/mol
Exact Mass411.17
IUPAC Name9-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane
SMILESFc1cccc(Oc2cc(C(F)(F)F)nc(N3CCC4(CC3)CNCCN4)n2)c1
InChIInChI=1S/C19H21F4N5O/c20-13-2-1-3-14(10-13)29-16-11-15(19(21,22)23)26-17(27-16)28-8-4-18(5-9-28)12-24-6-7-25-18/h1-3,10-11,24-25H,4-9,12H2
InChIKeyXNETVVQWLBRUNT-UHFFFAOYSA-N
XLogP2.96
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.40
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 9-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane 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]-1,4,9-triazaspiro[5.5]undecane?
The IUPAC name of 9-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane (CID 118960533) is 9-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane.
What is the SMILES notation for 9-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane?
The canonical SMILES for 9-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane is Fc1cccc(Oc2cc(C(F)(F)F)nc(N3CCC4(CC3)CNCCN4)n2)c1.
What is the InChIKey of 9-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane?
The InChIKey is XNETVVQWLBRUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F4N5O/c20-13-2-1-3-14(10-13)29-16-11-15(19(21,22)23)26-17(27-16)28-8-4-18(5-9-28)12-24-6-7-25-18/h1-3,10-11,24-25H,4-9,12H2.
What are the key properties of 9-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane?
9-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane has a molecular weight of 411.40 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 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]-1,4,9-triazaspiro[5.5]undecane is sourced from PubChem (CID 118960533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).