[3-[furan-2-ylmethyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)

C24H27F6N3O7 — CID 171686108

About [3-[furan-2-ylmethyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)

[3-[furan-2-ylmethyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171686108) has the molecular formula C24H27F6N3O7 and a molecular weight of 583.48 g/mol. Its IUPAC name is [3-[furan-2-ylmethyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: [3-[furan-2-ylmethyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 171686108
• Molecular Formula: C24H27F6N3O7
• Molecular Weight: 583.48 g/mol
• Exact Mass: 583.18
• IUPAC Name: [3-[furan-2-ylmethyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN(Cc1ccco1)C1COC2(CCN(C(=O)c3ccncc3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H25N3O3.2C2HF3O2/c1-22(14-18-3-2-12-25-18)17-13-20(26-15-17)6-10-23(11-7-20)19(24)16-4-8-21-9-5-16;2*3-2(4,5)1(6)7/h2-5,8-9,12,17H,6-7,10-11,13-15H2,1H3;2*(H,6,7)
• InChIKey: UXTHARMOGIYWIV-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 133.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.48
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [3-[furan-2-ylmethyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid) (CID 171686108) is [3-[furan-2-ylmethyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for [3-[furan-2-ylmethyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid) is CN(Cc1ccco1)C1COC2(CCN(C(=O)c3ccncc3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of [3-[furan-2-ylmethyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is UXTHARMOGIYWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3.2C2HF3O2/c1-22(14-18-3-2-12-25-18)17-13-20(26-15-17)6-10-23(11-7-20)19(24)16-4-8-21-9-5-16;2*3-2(4,5)1(6)7/h2-5,8-9,12,17H,6-7,10-11,13-15H2,1H3;2*(H,6,7).

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

[3-[furan-2-ylmethyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 583.48 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[furan-2-ylmethyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171686108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).