9-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecane

C17H25F3N4 — CID 97408789

IUPAC9-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecane
SMILESCC(C)N1CCC2(CCCN(c3nccc(C(F)(F)F)n3)C2)CC1
InChIInChI=1S/C17H25F3N4/c1-13(2)23-10-6-16(7-11-23)5-3-9-24(12-16)15-21-8-4-14(22-15)17(18,19)20/h4,8,13H,3,5-7,9-12H2,1-2H3
InChIKeyPSXFOJZVBJEQIL-UHFFFAOYSA-N
MW342.41 g/mol
LogP3.59
Rot. Bonds2

About 9-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecane

9-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecane (PubChem CID 97408789) has the molecular formula C17H25F3N4 and a molecular weight of 342.41 g/mol. Its IUPAC name is 9-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name9-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecane
PubChem CID97408789
Molecular FormulaC17H25F3N4
Molecular Weight342.41 g/mol
Exact Mass342.20
IUPAC Name9-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecane
SMILESCC(C)N1CCC2(CCCN(c3nccc(C(F)(F)F)n3)C2)CC1
InChIInChI=1S/C17H25F3N4/c1-13(2)23-10-6-16(7-11-23)5-3-9-24(12-16)15-21-8-4-14(22-15)17(18,19)20/h4,8,13H,3,5-7,9-12H2,1-2H3
InChIKeyPSXFOJZVBJEQIL-UHFFFAOYSA-N
XLogP3.59
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecane?
The IUPAC name of 9-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecane (CID 97408789) is 9-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 9-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecane?
The canonical SMILES for 9-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecane is CC(C)N1CCC2(CCCN(c3nccc(C(F)(F)F)n3)C2)CC1.
What is the InChIKey of 9-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecane?
The InChIKey is PSXFOJZVBJEQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N4/c1-13(2)23-10-6-16(7-11-23)5-3-9-24(12-16)15-21-8-4-14(22-15)17(18,19)20/h4,8,13H,3,5-7,9-12H2,1-2H3.
What are the key properties of 9-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecane?
9-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecane has a molecular weight of 342.41 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 97408789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).