9-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

C17H22F6N4O2 — CID 118742210

IUPAC9-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCN1CCC2(CCCN(c3nccc(C(F)(F)F)n3)C2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21F3N4.C2HF3O2/c1-21-9-5-14(6-10-21)4-2-8-22(11-14)13-19-7-3-12(20-13)15(16,17)18;3-2(4,5)1(6)7/h3,7H,2,4-6,8-11H2,1H3;(H,6,7)
InChIKeyZWHLJLAFDLQWNU-UHFFFAOYSA-N
MW428.38 g/mol
LogP3.44
Rot. Bonds1

About 9-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

9-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (PubChem CID 118742210) has the molecular formula C17H22F6N4O2 and a molecular weight of 428.38 g/mol. Its IUPAC name is 9-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
PubChem CID118742210
Molecular FormulaC17H22F6N4O2
Molecular Weight428.38 g/mol
Exact Mass428.16
IUPAC Name9-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCN1CCC2(CCCN(c3nccc(C(F)(F)F)n3)C2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21F3N4.C2HF3O2/c1-21-9-5-14(6-10-21)4-2-8-22(11-14)13-19-7-3-12(20-13)15(16,17)18;3-2(4,5)1(6)7/h3,7H,2,4-6,8-11H2,1H3;(H,6,7)
InChIKeyZWHLJLAFDLQWNU-UHFFFAOYSA-N
XLogP3.44
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.38
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (CID 118742210) is 9-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is CN1CCC2(CCCN(c3nccc(C(F)(F)F)n3)C2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 9-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The InChIKey is ZWHLJLAFDLQWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N4.C2HF3O2/c1-21-9-5-14(6-10-21)4-2-8-22(11-14)13-19-7-3-12(20-13)15(16,17)18;3-2(4,5)1(6)7/h3,7H,2,4-6,8-11H2,1H3;(H,6,7).
What are the key properties of 9-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
9-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid has a molecular weight of 428.38 g/mol, XLogP of 3.44, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).