[8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-8-methyl-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-3-yl]phosphonic acid

C19H22F6N3O6P — CID 23574880

About [8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-8-methyl-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-3-yl]phosphonic acid

[8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-8-methyl-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-3-yl]phosphonic acid (PubChem CID 23574880) has the molecular formula C19H22F6N3O6P and a molecular weight of 533.36 g/mol. Its IUPAC name is [8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-8-methyl-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-3-yl]phosphonic acid.

Molecular Properties

• Compound Name: [8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-8-methyl-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-3-yl]phosphonic acid
• PubChem CID: 23574880
• Molecular Formula: C19H22F6N3O6P
• Molecular Weight: 533.36 g/mol
• Exact Mass: 533.12
• IUPAC Name: [8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-8-methyl-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-3-yl]phosphonic acid
• SMILES: CC(OCC1(C)CCC2(CN1)NC(=O)N(P(=O)(O)O)C2=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C19H22F6N3O6P/c1-10(11-5-12(18(20,21)22)7-13(6-11)19(23,24)25)34-9-16(2)3-4-17(8-26-16)14(29)28(15(30)27-17)35(31,32)33/h5-7,10,26H,3-4,8-9H2,1-2H3,(H,27,30)(H2,31,32,33)
• InChIKey: RARGLXTWCNRNNU-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 128.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.36
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-8-methyl-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-3-yl]phosphonic acid?

The IUPAC name of [8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-8-methyl-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-3-yl]phosphonic acid (CID 23574880) is [8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-8-methyl-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-3-yl]phosphonic acid.

What is the SMILES notation for [8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-8-methyl-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-3-yl]phosphonic acid?

The canonical SMILES for [8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-8-methyl-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-3-yl]phosphonic acid is CC(OCC1(C)CCC2(CN1)NC(=O)N(P(=O)(O)O)C2=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of [8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-8-methyl-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-3-yl]phosphonic acid?

The InChIKey is RARGLXTWCNRNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F6N3O6P/c1-10(11-5-12(18(20,21)22)7-13(6-11)19(23,24)25)34-9-16(2)3-4-17(8-26-16)14(29)28(15(30)27-17)35(31,32)33/h5-7,10,26H,3-4,8-9H2,1-2H3,(H,27,30)(H2,31,32,33).

What are the key properties of [8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-8-methyl-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-3-yl]phosphonic acid?

[8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-8-methyl-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-3-yl]phosphonic acid has a molecular weight of 533.36 g/mol, XLogP of 3.33, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-8-methyl-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-3-yl]phosphonic acid is sourced from PubChem (CID 23574880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).