3-(6-fluoro-2-pyridinyl)-8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one

C21H18F4N4O2 — CID 25074110

About 3-(6-fluoro-2-pyridinyl)-8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one

3-(6-fluoro-2-pyridinyl)-8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one (PubChem CID 25074110) has the molecular formula C21H18F4N4O2 and a molecular weight of 434.39 g/mol. Its IUPAC name is 3-(6-fluoro-2-pyridinyl)-8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one.

Molecular Properties

• Compound Name: 3-(6-fluoro-2-pyridinyl)-8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one
• PubChem CID: 25074110
• Molecular Formula: C21H18F4N4O2
• Molecular Weight: 434.39 g/mol
• Exact Mass: 434.14
• IUPAC Name: 3-(6-fluoro-2-pyridinyl)-8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one
• SMILES: O=C1OC2(CCC(c3nc4ccc(C(F)(F)F)cc4[nH]3)CC2)CN1c1cccc(F)n1
• InChI: InChI=1S/C21H18F4N4O2/c22-16-2-1-3-17(28-16)29-11-20(31-19(29)30)8-6-12(7-9-20)18-26-14-5-4-13(21(23,24)25)10-15(14)27-18/h1-5,10,12H,6-9,11H2,(H,26,27)
• InChIKey: CZTLAQBTSSYVJP-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.39
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(6-fluoro-2-pyridinyl)-8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one?

The IUPAC name of 3-(6-fluoro-2-pyridinyl)-8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one (CID 25074110) is 3-(6-fluoro-2-pyridinyl)-8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one.

What is the SMILES notation for 3-(6-fluoro-2-pyridinyl)-8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one?

The canonical SMILES for 3-(6-fluoro-2-pyridinyl)-8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one is O=C1OC2(CCC(c3nc4ccc(C(F)(F)F)cc4[nH]3)CC2)CN1c1cccc(F)n1.

What is the InChIKey of 3-(6-fluoro-2-pyridinyl)-8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one?

The InChIKey is CZTLAQBTSSYVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N4O2/c22-16-2-1-3-17(28-16)29-11-20(31-19(29)30)8-6-12(7-9-20)18-26-14-5-4-13(21(23,24)25)10-15(14)27-18/h1-5,10,12H,6-9,11H2,(H,26,27).

What are the key properties of 3-(6-fluoro-2-pyridinyl)-8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one?

3-(6-fluoro-2-pyridinyl)-8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one has a molecular weight of 434.39 g/mol, XLogP of 5.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-fluoro-2-pyridinyl)-8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one is sourced from PubChem (CID 25074110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).