3,3,3-trifluoro-1-[2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]propan-1-one

C18H24F3N3O — CID 97450451

About 3,3,3-trifluoro-1-[2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]propan-1-one

3,3,3-trifluoro-1-[2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]propan-1-one (PubChem CID 97450451) has the molecular formula C18H24F3N3O and a molecular weight of 355.40 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]propan-1-one.

Molecular Properties

• Compound Name: 3,3,3-trifluoro-1-[2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]propan-1-one
• PubChem CID: 97450451
• Molecular Formula: C18H24F3N3O
• Molecular Weight: 355.40 g/mol
• Exact Mass: 355.19
• IUPAC Name: 3,3,3-trifluoro-1-[2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]propan-1-one
• SMILES: O=C(CC(F)(F)F)N1CCC2(CCCN(Cc3ccccn3)C2)CC1
• InChI: InChI=1S/C18H24F3N3O/c19-18(20,21)12-16(25)24-10-6-17(7-11-24)5-3-9-23(14-17)13-15-4-1-2-8-22-15/h1-2,4,8H,3,5-7,9-14H2
• InChIKey: FNRHWAZWFIWSNE-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 36.44 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	355.40
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-[2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]propan-1-one?

The IUPAC name of 3,3,3-trifluoro-1-[2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]propan-1-one (CID 97450451) is 3,3,3-trifluoro-1-[2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]propan-1-one.

What is the SMILES notation for 3,3,3-trifluoro-1-[2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]propan-1-one?

The canonical SMILES for 3,3,3-trifluoro-1-[2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]propan-1-one is O=C(CC(F)(F)F)N1CCC2(CCCN(Cc3ccccn3)C2)CC1.

What is the InChIKey of 3,3,3-trifluoro-1-[2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]propan-1-one?

The InChIKey is FNRHWAZWFIWSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N3O/c19-18(20,21)12-16(25)24-10-6-17(7-11-24)5-3-9-23(14-17)13-15-4-1-2-8-22-15/h1-2,4,8H,3,5-7,9-14H2.

What are the key properties of 3,3,3-trifluoro-1-[2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]propan-1-one?

3,3,3-trifluoro-1-[2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]propan-1-one has a molecular weight of 355.40 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,3-trifluoro-1-[2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]propan-1-one is sourced from PubChem (CID 97450451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).