5-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-oxazol-2-yl]-5,8-diazaspiro[3.5]nonan-9-one

C21H19F3N6O2 — CID 118395112

About 5-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-oxazol-2-yl]-5,8-diazaspiro[3.5]nonan-9-one

5-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-oxazol-2-yl]-5,8-diazaspiro[3.5]nonan-9-one (PubChem CID 118395112) has the molecular formula C21H19F3N6O2 and a molecular weight of 444.42 g/mol. Its IUPAC name is 5-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-oxazol-2-yl]-5,8-diazaspiro[3.5]nonan-9-one.

Molecular Properties

• Compound Name: 5-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-oxazol-2-yl]-5,8-diazaspiro[3.5]nonan-9-one
• PubChem CID: 118395112
• Molecular Formula: C21H19F3N6O2
• Molecular Weight: 444.42 g/mol
• Exact Mass: 444.15
• IUPAC Name: 5-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-oxazol-2-yl]-5,8-diazaspiro[3.5]nonan-9-one
• SMILES: O=C1NCCN(c2ncc(-c3cccc(Nc4nccc(C(F)(F)F)n4)c3)o2)C12CCC2
• InChI: InChI=1S/C21H19F3N6O2/c22-21(23,24)16-5-8-26-18(29-16)28-14-4-1-3-13(11-14)15-12-27-19(32-15)30-10-9-25-17(31)20(30)6-2-7-20/h1,3-5,8,11-12H,2,6-7,9-10H2,(H,25,31)(H,26,28,29)
• InChIKey: HESYECZDAQQIHR-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 96.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.42
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-oxazol-2-yl]-5,8-diazaspiro[3.5]nonan-9-one?

The IUPAC name of 5-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-oxazol-2-yl]-5,8-diazaspiro[3.5]nonan-9-one (CID 118395112) is 5-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-oxazol-2-yl]-5,8-diazaspiro[3.5]nonan-9-one.

What is the SMILES notation for 5-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-oxazol-2-yl]-5,8-diazaspiro[3.5]nonan-9-one?

The canonical SMILES for 5-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-oxazol-2-yl]-5,8-diazaspiro[3.5]nonan-9-one is O=C1NCCN(c2ncc(-c3cccc(Nc4nccc(C(F)(F)F)n4)c3)o2)C12CCC2.

What is the InChIKey of 5-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-oxazol-2-yl]-5,8-diazaspiro[3.5]nonan-9-one?

The InChIKey is HESYECZDAQQIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O2/c22-21(23,24)16-5-8-26-18(29-16)28-14-4-1-3-13(11-14)15-12-27-19(32-15)30-10-9-25-17(31)20(30)6-2-7-20/h1,3-5,8,11-12H,2,6-7,9-10H2,(H,25,31)(H,26,28,29).

What are the key properties of 5-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-oxazol-2-yl]-5,8-diazaspiro[3.5]nonan-9-one?

5-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-oxazol-2-yl]-5,8-diazaspiro[3.5]nonan-9-one has a molecular weight of 444.42 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-oxazol-2-yl]-5,8-diazaspiro[3.5]nonan-9-one is sourced from PubChem (CID 118395112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).