N-[2-[[(4S)-4-[4-[2-(4-cyano-1H-indol-2-yl)phenoxy]-4-(trifluoromethyl)piperidine-1-carbonyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl]oxy]ethyl]-1-[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methyl]piperidine-4-carboxamide;ethane

C58H65F3N8O7 — CID 166112809

About N-[2-[[(4S)-4-[4-[2-(4-cyano-1H-indol-2-yl)phenoxy]-4-(trifluoromethyl)piperidine-1-carbonyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl]oxy]ethyl]-1-[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methyl]piperidine-4-carboxamide;ethane

N-[2-[[(4S)-4-[4-[2-(4-cyano-1H-indol-2-yl)phenoxy]-4-(trifluoromethyl)piperidine-1-carbonyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl]oxy]ethyl]-1-[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methyl]piperidine-4-carboxamide;ethane (PubChem CID 166112809) has the molecular formula C58H65F3N8O7 and a molecular weight of 1043.20 g/mol. Its IUPAC name is N-[2-[[(4S)-4-[4-[2-(4-cyano-1H-indol-2-yl)phenoxy]-4-(trifluoromethyl)piperidine-1-carbonyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl]oxy]ethyl]-1-[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methyl]piperidine-4-carboxamide;ethane.

Molecular Properties

• Compound Name: N-[2-[[(4S)-4-[4-[2-(4-cyano-1H-indol-2-yl)phenoxy]-4-(trifluoromethyl)piperidine-1-carbonyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl]oxy]ethyl]-1-[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methyl]piperidine-4-carboxamide;ethane
• PubChem CID: 166112809
• Molecular Formula: C58H65F3N8O7
• Molecular Weight: 1043.20 g/mol
• Exact Mass: 1042.49
• IUPAC Name: N-[2-[[(4S)-4-[4-[2-(4-cyano-1H-indol-2-yl)phenoxy]-4-(trifluoromethyl)piperidine-1-carbonyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl]oxy]ethyl]-1-[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methyl]piperidine-4-carboxamide;ethane
• SMILES: CC.N#Cc1cccc2[nH]c(-c3ccccc3OC3(C(F)(F)F)CCN(C(=O)[C@H]4CC(=O)Nc5ccc(OCCNC(=O)C6CCN(CC7CCN(c8ccc(C9CCC(=O)NC9=O)cc8)CC7)CC6)cc54)CC3)cc12
• InChI: InChI=1S/C56H59F3N8O7.C2H6/c57-56(58,59)55(74-49-7-2-1-5-42(49)48-31-43-38(33-60)4-3-6-46(43)62-48)20-27-67(28-21-55)54(72)45-32-51(69)63-47-14-12-40(30-44(45)47)73-29-22-61-52(70)37-18-23-65(24-19-37)34-35-16-25-66(26-17-35)39-10-8-36(9-11-39)41-13-15-50(68)64-53(41)71;1-2/h1-12,14,30-31,35,37,41,45,62H,13,15-29,32,34H2,(H,61,70)(H,63,69)(H,64,68,71);1-2H3/t41?,45-;/m0./s1
• InChIKey: SZBAAZQLYADUCI-CPKXJDKPSA-N
• XLogP: 8.80
• TPSA: 189.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1043.20
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(4S)-4-[4-[2-(4-cyano-1H-indol-2-yl)phenoxy]-4-(trifluoromethyl)piperidine-1-carbonyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl]oxy]ethyl]-1-[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methyl]piperidine-4-carboxamide;ethane?

The IUPAC name of N-[2-[[(4S)-4-[4-[2-(4-cyano-1H-indol-2-yl)phenoxy]-4-(trifluoromethyl)piperidine-1-carbonyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl]oxy]ethyl]-1-[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methyl]piperidine-4-carboxamide;ethane (CID 166112809) is N-[2-[[(4S)-4-[4-[2-(4-cyano-1H-indol-2-yl)phenoxy]-4-(trifluoromethyl)piperidine-1-carbonyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl]oxy]ethyl]-1-[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methyl]piperidine-4-carboxamide;ethane.

What is the SMILES notation for N-[2-[[(4S)-4-[4-[2-(4-cyano-1H-indol-2-yl)phenoxy]-4-(trifluoromethyl)piperidine-1-carbonyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl]oxy]ethyl]-1-[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methyl]piperidine-4-carboxamide;ethane?

The canonical SMILES for N-[2-[[(4S)-4-[4-[2-(4-cyano-1H-indol-2-yl)phenoxy]-4-(trifluoromethyl)piperidine-1-carbonyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl]oxy]ethyl]-1-[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methyl]piperidine-4-carboxamide;ethane is CC.N#Cc1cccc2[nH]c(-c3ccccc3OC3(C(F)(F)F)CCN(C(=O)[C@H]4CC(=O)Nc5ccc(OCCNC(=O)C6CCN(CC7CCN(c8ccc(C9CCC(=O)NC9=O)cc8)CC7)CC6)cc54)CC3)cc12.

What is the InChIKey of N-[2-[[(4S)-4-[4-[2-(4-cyano-1H-indol-2-yl)phenoxy]-4-(trifluoromethyl)piperidine-1-carbonyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl]oxy]ethyl]-1-[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methyl]piperidine-4-carboxamide;ethane?

The InChIKey is SZBAAZQLYADUCI-CPKXJDKPSA-N. The full InChI is InChI=1S/C56H59F3N8O7.C2H6/c57-56(58,59)55(74-49-7-2-1-5-42(49)48-31-43-38(33-60)4-3-6-46(43)62-48)20-27-67(28-21-55)54(72)45-32-51(69)63-47-14-12-40(30-44(45)47)73-29-22-61-52(70)37-18-23-65(24-19-37)34-35-16-25-66(26-17-35)39-10-8-36(9-11-39)41-13-15-50(68)64-53(41)71;1-2/h1-12,14,30-31,35,37,41,45,62H,13,15-29,32,34H2,(H,61,70)(H,63,69)(H,64,68,71);1-2H3/t41?,45-;/m0./s1.

What are the key properties of N-[2-[[(4S)-4-[4-[2-(4-cyano-1H-indol-2-yl)phenoxy]-4-(trifluoromethyl)piperidine-1-carbonyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl]oxy]ethyl]-1-[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methyl]piperidine-4-carboxamide;ethane?

N-[2-[[(4S)-4-[4-[2-(4-cyano-1H-indol-2-yl)phenoxy]-4-(trifluoromethyl)piperidine-1-carbonyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl]oxy]ethyl]-1-[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methyl]piperidine-4-carboxamide;ethane has a molecular weight of 1043.20 g/mol, XLogP of 8.80, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(4S)-4-[4-[2-(4-cyano-1H-indol-2-yl)phenoxy]-4-(trifluoromethyl)piperidine-1-carbonyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl]oxy]ethyl]-1-[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methyl]piperidine-4-carboxamide;ethane is sourced from PubChem (CID 166112809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).