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

C20H25F6N3O6 — CID 155831843

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

4-(methoxymethyl)-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155831843) has the molecular formula C20H25F6N3O6 and a molecular weight of 517.42 g/mol. Its IUPAC name is 4-(methoxymethyl)-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4-(methoxymethyl)-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155831843
• Molecular Formula: C20H25F6N3O6
• Molecular Weight: 517.42 g/mol
• Exact Mass: 517.16
• IUPAC Name: 4-(methoxymethyl)-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: COCC1C(=O)NCC12CCN(Cc1ccncc1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H23N3O2.2C2HF3O2/c1-21-11-14-15(20)18-12-16(14)4-8-19(9-5-16)10-13-2-6-17-7-3-13;2*3-2(4,5)1(6)7/h2-3,6-7,14H,4-5,8-12H2,1H3,(H,18,20);2*(H,6,7)
• InChIKey: QYXFRERGBYOYCQ-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 129.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.42
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-(methoxymethyl)-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one;bis(2,2,2-trifluoroacetic acid) (CID 155831843) is 4-(methoxymethyl)-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for 4-(methoxymethyl)-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one;bis(2,2,2-trifluoroacetic acid) is COCC1C(=O)NCC12CCN(Cc1ccncc1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is QYXFRERGBYOYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2.2C2HF3O2/c1-21-11-14-15(20)18-12-16(14)4-8-19(9-5-16)10-13-2-6-17-7-3-13;2*3-2(4,5)1(6)7/h2-3,6-7,14H,4-5,8-12H2,1H3,(H,18,20);2*(H,6,7).

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

4-(methoxymethyl)-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 517.42 g/mol, XLogP of 2.32, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(methoxymethyl)-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155831843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).