3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]propanamide

C22H27F3N4O4 — CID 43072122

About 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]propanamide

3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]propanamide (PubChem CID 43072122) has the molecular formula C22H27F3N4O4 and a molecular weight of 468.48 g/mol. Its IUPAC name is 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]propanamide.

Molecular Properties

• Compound Name: 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]propanamide
• PubChem CID: 43072122
• Molecular Formula: C22H27F3N4O4
• Molecular Weight: 468.48 g/mol
• Exact Mass: 468.20
• IUPAC Name: 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]propanamide
• SMILES: CCN(Cc1cccc(NC(=O)CCN2C(=O)NC3(CCCCC3)C2=O)c1)C(=O)C(F)(F)F
• InChI: InChI=1S/C22H27F3N4O4/c1-2-28(19(32)22(23,24)25)14-15-7-6-8-16(13-15)26-17(30)9-12-29-18(31)21(27-20(29)33)10-4-3-5-11-21/h6-8,13H,2-5,9-12,14H2,1H3,(H,26,30)(H,27,33)
• InChIKey: DZFODEOPUVRTRN-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.48
LogP ≤ 5	3.18
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 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]propanamide?

The IUPAC name of 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]propanamide (CID 43072122) is 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]propanamide.

What is the SMILES notation for 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]propanamide?

The canonical SMILES for 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]propanamide is CCN(Cc1cccc(NC(=O)CCN2C(=O)NC3(CCCCC3)C2=O)c1)C(=O)C(F)(F)F.

What is the InChIKey of 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]propanamide?

The InChIKey is DZFODEOPUVRTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N4O4/c1-2-28(19(32)22(23,24)25)14-15-7-6-8-16(13-15)26-17(30)9-12-29-18(31)21(27-20(29)33)10-4-3-5-11-21/h6-8,13H,2-5,9-12,14H2,1H3,(H,26,30)(H,27,33).

What are the key properties of 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]propanamide?

3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]propanamide has a molecular weight of 468.48 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]propanamide is sourced from PubChem (CID 43072122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).