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

C21H19F3N4O2 — CID 25072876

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

3-pyridin-2-yl-8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one (PubChem CID 25072876) has the molecular formula C21H19F3N4O2 and a molecular weight of 416.40 g/mol. Its IUPAC name is 3-pyridin-2-yl-8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one.

Molecular Properties

• Compound Name: 3-pyridin-2-yl-8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one
• PubChem CID: 25072876
• Molecular Formula: C21H19F3N4O2
• Molecular Weight: 416.40 g/mol
• Exact Mass: 416.15
• IUPAC Name: 3-pyridin-2-yl-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)CN1c1ccccn1
• InChI: InChI=1S/C21H19F3N4O2/c22-21(23,24)14-4-5-15-16(11-14)27-18(26-15)13-6-8-20(9-7-13)12-28(19(29)30-20)17-3-1-2-10-25-17/h1-5,10-11,13H,6-9,12H2,(H,26,27)
• InChIKey: GUXLIRBXKZUWHG-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.40
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-pyridin-2-yl-8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one (CID 25072876) is 3-pyridin-2-yl-8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one.

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

The canonical SMILES for 3-pyridin-2-yl-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)CN1c1ccccn1.

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

The InChIKey is GUXLIRBXKZUWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O2/c22-21(23,24)14-4-5-15-16(11-14)27-18(26-15)13-6-8-20(9-7-13)12-28(19(29)30-20)17-3-1-2-10-25-17/h1-5,10-11,13H,6-9,12H2,(H,26,27).

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

3-pyridin-2-yl-8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one has a molecular weight of 416.40 g/mol, XLogP of 5.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-pyridin-2-yl-8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one is sourced from PubChem (CID 25072876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).