N-(2-methoxyethyl)-2-(6-methoxypyrimidin-4-yl)-8-methyl-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;bis(2,2,2-trifluoroacetic acid)

C20H27F6N5O8 — CID 155842717

About N-(2-methoxyethyl)-2-(6-methoxypyrimidin-4-yl)-8-methyl-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;bis(2,2,2-trifluoroacetic acid)

N-(2-methoxyethyl)-2-(6-methoxypyrimidin-4-yl)-8-methyl-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155842717) has the molecular formula C20H27F6N5O8 and a molecular weight of 579.45 g/mol. Its IUPAC name is N-(2-methoxyethyl)-2-(6-methoxypyrimidin-4-yl)-8-methyl-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-(2-methoxyethyl)-2-(6-methoxypyrimidin-4-yl)-8-methyl-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155842717
• Molecular Formula: C20H27F6N5O8
• Molecular Weight: 579.45 g/mol
• Exact Mass: 579.18
• IUPAC Name: N-(2-methoxyethyl)-2-(6-methoxypyrimidin-4-yl)-8-methyl-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: COCCNC(=O)C1COC2(CN(c3cc(OC)ncn3)C2)CN1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H25N5O4.2C2HF3O2/c1-20-8-16(25-7-12(20)15(22)17-4-5-23-2)9-21(10-16)13-6-14(24-3)19-11-18-13;2*3-2(4,5)1(6)7/h6,11-12H,4-5,7-10H2,1-3H3,(H,17,22);2*(H,6,7)
• InChIKey: YLEBLUXQTYTDAB-UHFFFAOYSA-N
• XLogP: 0.40
• TPSA: 163.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.45
LogP ≤ 5	0.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-2-(6-methoxypyrimidin-4-yl)-8-methyl-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-(2-methoxyethyl)-2-(6-methoxypyrimidin-4-yl)-8-methyl-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155842717) is N-(2-methoxyethyl)-2-(6-methoxypyrimidin-4-yl)-8-methyl-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-(2-methoxyethyl)-2-(6-methoxypyrimidin-4-yl)-8-methyl-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-(2-methoxyethyl)-2-(6-methoxypyrimidin-4-yl)-8-methyl-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;bis(2,2,2-trifluoroacetic acid) is COCCNC(=O)C1COC2(CN(c3cc(OC)ncn3)C2)CN1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-(2-methoxyethyl)-2-(6-methoxypyrimidin-4-yl)-8-methyl-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is YLEBLUXQTYTDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O4.2C2HF3O2/c1-20-8-16(25-7-12(20)15(22)17-4-5-23-2)9-21(10-16)13-6-14(24-3)19-11-18-13;2*3-2(4,5)1(6)7/h6,11-12H,4-5,7-10H2,1-3H3,(H,17,22);2*(H,6,7).

What are the key properties of N-(2-methoxyethyl)-2-(6-methoxypyrimidin-4-yl)-8-methyl-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;bis(2,2,2-trifluoroacetic acid)?

N-(2-methoxyethyl)-2-(6-methoxypyrimidin-4-yl)-8-methyl-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 579.45 g/mol, XLogP of 0.40, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxyethyl)-2-(6-methoxypyrimidin-4-yl)-8-methyl-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155842717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).