2-[2-chloro-5-[2-[[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]-1-phenylethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzamide

C54H61ClFN7O8 — CID 172605202

About 2-[2-chloro-5-[2-[[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]-1-phenylethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzamide

2-[2-chloro-5-[2-[[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]-1-phenylethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzamide (PubChem CID 172605202) has the molecular formula C54H61ClFN7O8 and a molecular weight of 990.57 g/mol. Its IUPAC name is 2-[2-chloro-5-[2-[[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]-1-phenylethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzamide.

Molecular Properties

• Compound Name: 2-[2-chloro-5-[2-[[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]-1-phenylethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzamide
• PubChem CID: 172605202
• Molecular Formula: C54H61ClFN7O8
• Molecular Weight: 990.57 g/mol
• Exact Mass: 989.43
• IUPAC Name: 2-[2-chloro-5-[2-[[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]-1-phenylethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzamide
• SMILES: COCCOc1ccc(C(N)=O)c(-c2cc(C(CNC3CCC(C(=O)N4CCC(CN5CCN(c6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)CC3)c3ccccc3)ccc2Cl)c1F
• InChI: InChI=1S/C54H61ClFN7O8/c1-70-28-29-71-45-18-15-38(50(57)65)47(49(45)56)40-30-36(12-16-42(40)55)41(34-6-3-2-4-7-34)31-58-37-13-10-35(11-14-37)52(67)62-22-20-33(21-23-62)32-60-24-26-61(27-25-60)43-9-5-8-39-48(43)54(69)63(53(39)68)44-17-19-46(64)59-51(44)66/h2-9,12,15-16,18,30,33,35,37,41,44,58H,10-11,13-14,17,19-29,31-32H2,1H3,(H2,57,65)(H,59,64,66)
• InChIKey: FKEMUKUVIWOJKS-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 183.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	990.57
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-[2-[[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]-1-phenylethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzamide?

The IUPAC name of 2-[2-chloro-5-[2-[[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]-1-phenylethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzamide (CID 172605202) is 2-[2-chloro-5-[2-[[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]-1-phenylethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzamide.

What is the SMILES notation for 2-[2-chloro-5-[2-[[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]-1-phenylethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzamide?

The canonical SMILES for 2-[2-chloro-5-[2-[[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]-1-phenylethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzamide is COCCOc1ccc(C(N)=O)c(-c2cc(C(CNC3CCC(C(=O)N4CCC(CN5CCN(c6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)CC3)c3ccccc3)ccc2Cl)c1F.

What is the InChIKey of 2-[2-chloro-5-[2-[[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]-1-phenylethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzamide?

The InChIKey is FKEMUKUVIWOJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H61ClFN7O8/c1-70-28-29-71-45-18-15-38(50(57)65)47(49(45)56)40-30-36(12-16-42(40)55)41(34-6-3-2-4-7-34)31-58-37-13-10-35(11-14-37)52(67)62-22-20-33(21-23-62)32-60-24-26-61(27-25-60)43-9-5-8-39-48(43)54(69)63(53(39)68)44-17-19-46(64)59-51(44)66/h2-9,12,15-16,18,30,33,35,37,41,44,58H,10-11,13-14,17,19-29,31-32H2,1H3,(H2,57,65)(H,59,64,66).

What are the key properties of 2-[2-chloro-5-[2-[[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]-1-phenylethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzamide?

2-[2-chloro-5-[2-[[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]-1-phenylethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzamide has a molecular weight of 990.57 g/mol, XLogP of 6.01, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-5-[2-[[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]-1-phenylethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzamide is sourced from PubChem (CID 172605202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).