8-(furan-2-ylmethyl)-3-pyridin-4-yl-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)

C22H23F6N3O6 — CID 155830504

About 8-(furan-2-ylmethyl)-3-pyridin-4-yl-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)

8-(furan-2-ylmethyl)-3-pyridin-4-yl-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155830504) has the molecular formula C22H23F6N3O6 and a molecular weight of 539.43 g/mol. Its IUPAC name is 8-(furan-2-ylmethyl)-3-pyridin-4-yl-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 8-(furan-2-ylmethyl)-3-pyridin-4-yl-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155830504
• Molecular Formula: C22H23F6N3O6
• Molecular Weight: 539.43 g/mol
• Exact Mass: 539.15
• IUPAC Name: 8-(furan-2-ylmethyl)-3-pyridin-4-yl-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1NC2(CCN(Cc3ccco3)CC2)CC1c1ccncc1
• InChI: InChI=1S/C18H21N3O2.2C2HF3O2/c22-17-16(14-3-7-19-8-4-14)12-18(20-17)5-9-21(10-6-18)13-15-2-1-11-23-15;2*3-2(4,5)1(6)7/h1-4,7-8,11,16H,5-6,9-10,12-13H2,(H,20,22);2*(H,6,7)
• InChIKey: PABBKUMPVOXETD-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 132.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.43
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-(furan-2-ylmethyl)-3-pyridin-4-yl-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 8-(furan-2-ylmethyl)-3-pyridin-4-yl-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) (CID 155830504) is 8-(furan-2-ylmethyl)-3-pyridin-4-yl-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 8-(furan-2-ylmethyl)-3-pyridin-4-yl-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 8-(furan-2-ylmethyl)-3-pyridin-4-yl-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1NC2(CCN(Cc3ccco3)CC2)CC1c1ccncc1.

What is the InChIKey of 8-(furan-2-ylmethyl)-3-pyridin-4-yl-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is PABBKUMPVOXETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2.2C2HF3O2/c22-17-16(14-3-7-19-8-4-14)12-18(20-17)5-9-21(10-6-18)13-15-2-1-11-23-15;2*3-2(4,5)1(6)7/h1-4,7-8,11,16H,5-6,9-10,12-13H2,(H,20,22);2*(H,6,7).

What are the key properties of 8-(furan-2-ylmethyl)-3-pyridin-4-yl-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)?

8-(furan-2-ylmethyl)-3-pyridin-4-yl-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 539.43 g/mol, XLogP of 3.58, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(furan-2-ylmethyl)-3-pyridin-4-yl-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155830504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).