N-[2-amino-5-[3-[[4-[2-[8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyoctanoylamino]ethyl]piperazin-1-yl]methyl]phenyl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

C47H51F3N8O8 — CID 166016586

About N-[2-amino-5-[3-[[4-[2-[8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyoctanoylamino]ethyl]piperazin-1-yl]methyl]phenyl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

N-[2-amino-5-[3-[[4-[2-[8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyoctanoylamino]ethyl]piperazin-1-yl]methyl]phenyl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 166016586) has the molecular formula C47H51F3N8O8 and a molecular weight of 912.97 g/mol. Its IUPAC name is N-[2-amino-5-[3-[[4-[2-[8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyoctanoylamino]ethyl]piperazin-1-yl]methyl]phenyl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-amino-5-[3-[[4-[2-[8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyoctanoylamino]ethyl]piperazin-1-yl]methyl]phenyl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
• PubChem CID: 166016586
• Molecular Formula: C47H51F3N8O8
• Molecular Weight: 912.97 g/mol
• Exact Mass: 912.38
• IUPAC Name: N-[2-amino-5-[3-[[4-[2-[8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyoctanoylamino]ethyl]piperazin-1-yl]methyl]phenyl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
• SMILES: Nc1ccc(-c2cccc(CN3CCN(CCNC(=O)CCCCCCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)c2)cc1NC(=O)c1c[nH]c(=O)cc1C(F)(F)F
• InChI: InChI=1S/C47H51F3N8O8/c48-47(49,50)34-26-41(61)53-27-33(34)43(62)54-36-25-31(13-14-35(36)51)30-9-6-8-29(24-30)28-57-21-19-56(20-22-57)18-17-52-39(59)12-4-2-1-3-5-23-66-38-11-7-10-32-42(38)46(65)58(45(32)64)37-15-16-40(60)55-44(37)63/h6-11,13-14,24-27,37H,1-5,12,15-23,28,51H2,(H,52,59)(H,53,61)(H,54,62)(H,55,60,63)
• InChIKey: FOCSHHFRKIEZHO-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 216.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	912.97
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-5-[3-[[4-[2-[8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyoctanoylamino]ethyl]piperazin-1-yl]methyl]phenyl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The IUPAC name of N-[2-amino-5-[3-[[4-[2-[8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyoctanoylamino]ethyl]piperazin-1-yl]methyl]phenyl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 166016586) is N-[2-amino-5-[3-[[4-[2-[8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyoctanoylamino]ethyl]piperazin-1-yl]methyl]phenyl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

What is the SMILES notation for N-[2-amino-5-[3-[[4-[2-[8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyoctanoylamino]ethyl]piperazin-1-yl]methyl]phenyl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The canonical SMILES for N-[2-amino-5-[3-[[4-[2-[8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyoctanoylamino]ethyl]piperazin-1-yl]methyl]phenyl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is Nc1ccc(-c2cccc(CN3CCN(CCNC(=O)CCCCCCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)c2)cc1NC(=O)c1c[nH]c(=O)cc1C(F)(F)F.

What is the InChIKey of N-[2-amino-5-[3-[[4-[2-[8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyoctanoylamino]ethyl]piperazin-1-yl]methyl]phenyl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The InChIKey is FOCSHHFRKIEZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H51F3N8O8/c48-47(49,50)34-26-41(61)53-27-33(34)43(62)54-36-25-31(13-14-35(36)51)30-9-6-8-29(24-30)28-57-21-19-56(20-22-57)18-17-52-39(59)12-4-2-1-3-5-23-66-38-11-7-10-32-42(38)46(65)58(45(32)64)37-15-16-40(60)55-44(37)63/h6-11,13-14,24-27,37H,1-5,12,15-23,28,51H2,(H,52,59)(H,53,61)(H,54,62)(H,55,60,63).

What are the key properties of N-[2-amino-5-[3-[[4-[2-[8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyoctanoylamino]ethyl]piperazin-1-yl]methyl]phenyl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

N-[2-amino-5-[3-[[4-[2-[8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyoctanoylamino]ethyl]piperazin-1-yl]methyl]phenyl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 912.97 g/mol, XLogP of 4.95, 18 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-amino-5-[3-[[4-[2-[8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyoctanoylamino]ethyl]piperazin-1-yl]methyl]phenyl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 166016586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).