tert-butyl 4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate

C26H37F2N5O4 — CID 172591958

About tert-butyl 4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate

tert-butyl 4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate (PubChem CID 172591958) has the molecular formula C26H37F2N5O4 and a molecular weight of 521.61 g/mol. Its IUPAC name is tert-butyl 4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate
• PubChem CID: 172591958
• Molecular Formula: C26H37F2N5O4
• Molecular Weight: 521.61 g/mol
• Exact Mass: 521.28
• IUPAC Name: tert-butyl 4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(F)(CN2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3F)CC2)CC1
• InChI: InChI=1S/C26H37F2N5O4/c1-25(2,3)37-24(36)33-10-8-26(28,9-11-33)17-31-12-14-32(15-13-31)21-6-4-18(16-19(21)27)29-20-5-7-22(34)30-23(20)35/h4,6,16,20,29H,5,7-15,17H2,1-3H3,(H,30,34,35)
• InChIKey: TXHQYDUQRPREIN-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 94.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.61
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate (CID 172591958) is tert-butyl 4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(F)(CN2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3F)CC2)CC1.

What is the InChIKey of tert-butyl 4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate?

The InChIKey is TXHQYDUQRPREIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37F2N5O4/c1-25(2,3)37-24(36)33-10-8-26(28,9-11-33)17-31-12-14-32(15-13-31)21-6-4-18(16-19(21)27)29-20-5-7-22(34)30-23(20)35/h4,6,16,20,29H,5,7-15,17H2,1-3H3,(H,30,34,35).

What are the key properties of tert-butyl 4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate?

tert-butyl 4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate has a molecular weight of 521.61 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 172591958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).