[2-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-propan-2-ylanilino]-1-(4-methylpiperazin-1-yl)-2-oxoethyl] 2,2,2-trifluoroacetate

C29H35F3N6O5 — CID 66915801

About [2-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-propan-2-ylanilino]-1-(4-methylpiperazin-1-yl)-2-oxoethyl] 2,2,2-trifluoroacetate

[2-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-propan-2-ylanilino]-1-(4-methylpiperazin-1-yl)-2-oxoethyl] 2,2,2-trifluoroacetate (PubChem CID 66915801) has the molecular formula C29H35F3N6O5 and a molecular weight of 604.63 g/mol. Its IUPAC name is [2-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-propan-2-ylanilino]-1-(4-methylpiperazin-1-yl)-2-oxoethyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [2-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-propan-2-ylanilino]-1-(4-methylpiperazin-1-yl)-2-oxoethyl] 2,2,2-trifluoroacetate
• PubChem CID: 66915801
• Molecular Formula: C29H35F3N6O5
• Molecular Weight: 604.63 g/mol
• Exact Mass: 604.26
• IUPAC Name: [2-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-propan-2-ylanilino]-1-(4-methylpiperazin-1-yl)-2-oxoethyl] 2,2,2-trifluoroacetate
• SMILES: CC(C)c1ccc(N2C(=O)N(Cc3ccncc3)C(C)(C)C2=O)cc1NC(=O)C(OC(=O)C(F)(F)F)N1CCN(C)CC1
• InChI: InChI=1S/C29H35F3N6O5/c1-18(2)21-7-6-20(38-25(40)28(3,4)37(27(38)42)17-19-8-10-33-11-9-19)16-22(21)34-23(39)24(43-26(41)29(30,31)32)36-14-12-35(5)13-15-36/h6-11,16,18,24H,12-15,17H2,1-5H3,(H,34,39)
• InChIKey: PNBRVPHEUUVDCP-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 115.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.63
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-propan-2-ylanilino]-1-(4-methylpiperazin-1-yl)-2-oxoethyl] 2,2,2-trifluoroacetate?

The IUPAC name of [2-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-propan-2-ylanilino]-1-(4-methylpiperazin-1-yl)-2-oxoethyl] 2,2,2-trifluoroacetate (CID 66915801) is [2-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-propan-2-ylanilino]-1-(4-methylpiperazin-1-yl)-2-oxoethyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [2-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-propan-2-ylanilino]-1-(4-methylpiperazin-1-yl)-2-oxoethyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [2-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-propan-2-ylanilino]-1-(4-methylpiperazin-1-yl)-2-oxoethyl] 2,2,2-trifluoroacetate is CC(C)c1ccc(N2C(=O)N(Cc3ccncc3)C(C)(C)C2=O)cc1NC(=O)C(OC(=O)C(F)(F)F)N1CCN(C)CC1.

What is the InChIKey of [2-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-propan-2-ylanilino]-1-(4-methylpiperazin-1-yl)-2-oxoethyl] 2,2,2-trifluoroacetate?

The InChIKey is PNBRVPHEUUVDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N6O5/c1-18(2)21-7-6-20(38-25(40)28(3,4)37(27(38)42)17-19-8-10-33-11-9-19)16-22(21)34-23(39)24(43-26(41)29(30,31)32)36-14-12-35(5)13-15-36/h6-11,16,18,24H,12-15,17H2,1-5H3,(H,34,39).

What are the key properties of [2-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-propan-2-ylanilino]-1-(4-methylpiperazin-1-yl)-2-oxoethyl] 2,2,2-trifluoroacetate?

[2-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-propan-2-ylanilino]-1-(4-methylpiperazin-1-yl)-2-oxoethyl] 2,2,2-trifluoroacetate has a molecular weight of 604.63 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-propan-2-ylanilino]-1-(4-methylpiperazin-1-yl)-2-oxoethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 66915801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).