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

C19H26F6N4O2 — CID 118742211

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

9-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (PubChem CID 118742211) has the molecular formula C19H26F6N4O2 and a molecular weight of 456.43 g/mol. Its IUPAC name is 9-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 9-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
• PubChem CID: 118742211
• Molecular Formula: C19H26F6N4O2
• Molecular Weight: 456.43 g/mol
• Exact Mass: 456.20
• IUPAC Name: 9-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
• SMILES: CC(C)N1CCC2(CCCN(c3nccc(C(F)(F)F)n3)C2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H25F3N4.C2HF3O2/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;3-2(4,5)1(6)7/h4,8,13H,3,5-7,9-12H2,1-2H3;(H,6,7)
• InChIKey: LBBSMLYQKLLPQG-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 69.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.43
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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;2,2,2-trifluoroacetic acid?

The IUPAC name of 9-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (CID 118742211) is 9-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 9-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?

The canonical SMILES for 9-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is CC(C)N1CCC2(CCCN(c3nccc(C(F)(F)F)n3)C2)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 9-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?

The InChIKey is LBBSMLYQKLLPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N4.C2HF3O2/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;3-2(4,5)1(6)7/h4,8,13H,3,5-7,9-12H2,1-2H3;(H,6,7).

What are the key properties of 9-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?

9-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid has a molecular weight of 456.43 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).