N-[(2R)-1-(1-ethyl-3-methyl-2,4-dioxo-3,8-diaza-1-azoniaspiro[4.5]decan-8-yl)-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide

C23H29F4N4O4+ — CID 144940445

About N-[(2R)-1-(1-ethyl-3-methyl-2,4-dioxo-3,8-diaza-1-azoniaspiro[4.5]decan-8-yl)-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide

N-[(2R)-1-(1-ethyl-3-methyl-2,4-dioxo-3,8-diaza-1-azoniaspiro[4.5]decan-8-yl)-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 144940445) has the molecular formula C23H29F4N4O4+ and a molecular weight of 501.50 g/mol. Its IUPAC name is N-[(2R)-1-(1-ethyl-3-methyl-2,4-dioxo-3,8-diaza-1-azoniaspiro[4.5]decan-8-yl)-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(2R)-1-(1-ethyl-3-methyl-2,4-dioxo-3,8-diaza-1-azoniaspiro[4.5]decan-8-yl)-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 144940445
• Molecular Formula: C23H29F4N4O4+
• Molecular Weight: 501.50 g/mol
• Exact Mass: 501.21
• IUPAC Name: N-[(2R)-1-(1-ethyl-3-methyl-2,4-dioxo-3,8-diaza-1-azoniaspiro[4.5]decan-8-yl)-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide
• SMILES: CC[NH+]1C(=O)N(C)C(=O)C12CCN(C(=O)[C@H](NC(=O)c1cc(C(F)(F)F)ccc1F)C(C)C)CC2
• InChI: InChI=1S/C23H28F4N4O4/c1-5-31-21(35)29(4)20(34)22(31)8-10-30(11-9-22)19(33)17(13(2)3)28-18(32)15-12-14(23(25,26)27)6-7-16(15)24/h6-7,12-13,17H,5,8-11H2,1-4H3,(H,28,32)/p+1/t17-/m1/s1
• InChIKey: JVTNMLIYHXJHRM-QGZVFWFLSA-O
• XLogP: 1.46
• TPSA: 91.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.50
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(1-ethyl-3-methyl-2,4-dioxo-3,8-diaza-1-azoniaspiro[4.5]decan-8-yl)-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[(2R)-1-(1-ethyl-3-methyl-2,4-dioxo-3,8-diaza-1-azoniaspiro[4.5]decan-8-yl)-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide (CID 144940445) is N-[(2R)-1-(1-ethyl-3-methyl-2,4-dioxo-3,8-diaza-1-azoniaspiro[4.5]decan-8-yl)-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[(2R)-1-(1-ethyl-3-methyl-2,4-dioxo-3,8-diaza-1-azoniaspiro[4.5]decan-8-yl)-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[(2R)-1-(1-ethyl-3-methyl-2,4-dioxo-3,8-diaza-1-azoniaspiro[4.5]decan-8-yl)-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide is CC[NH+]1C(=O)N(C)C(=O)C12CCN(C(=O)[C@H](NC(=O)c1cc(C(F)(F)F)ccc1F)C(C)C)CC2.

What is the InChIKey of N-[(2R)-1-(1-ethyl-3-methyl-2,4-dioxo-3,8-diaza-1-azoniaspiro[4.5]decan-8-yl)-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide?

The InChIKey is JVTNMLIYHXJHRM-QGZVFWFLSA-O. The full InChI is InChI=1S/C23H28F4N4O4/c1-5-31-21(35)29(4)20(34)22(31)8-10-30(11-9-22)19(33)17(13(2)3)28-18(32)15-12-14(23(25,26)27)6-7-16(15)24/h6-7,12-13,17H,5,8-11H2,1-4H3,(H,28,32)/p+1/t17-/m1/s1.

What are the key properties of N-[(2R)-1-(1-ethyl-3-methyl-2,4-dioxo-3,8-diaza-1-azoniaspiro[4.5]decan-8-yl)-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide?

N-[(2R)-1-(1-ethyl-3-methyl-2,4-dioxo-3,8-diaza-1-azoniaspiro[4.5]decan-8-yl)-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 501.50 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-(1-ethyl-3-methyl-2,4-dioxo-3,8-diaza-1-azoniaspiro[4.5]decan-8-yl)-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 144940445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).