N-[4-[3-[6-[4-[[4-[(4Z,5E)-5-[[3,5-bis(trifluoromethyl)anilino]methylimino]-1-cyclohexyl-4-[(methylideneamino)methylidene]pyrrol-3-yl]phenyl]methyl]piperazin-1-yl]hexoxy]propyl]-2-(dimethylamino)phenyl]-N-(2,6-dioxopiperidin-3-yl)formamide

C55H69F6N9O4 — CID 177212223

About N-[4-[3-[6-[4-[[4-[(4Z,5E)-5-[[3,5-bis(trifluoromethyl)anilino]methylimino]-1-cyclohexyl-4-[(methylideneamino)methylidene]pyrrol-3-yl]phenyl]methyl]piperazin-1-yl]hexoxy]propyl]-2-(dimethylamino)phenyl]-N-(2,6-dioxopiperidin-3-yl)formamide

N-[4-[3-[6-[4-[[4-[(4Z,5E)-5-[[3,5-bis(trifluoromethyl)anilino]methylimino]-1-cyclohexyl-4-[(methylideneamino)methylidene]pyrrol-3-yl]phenyl]methyl]piperazin-1-yl]hexoxy]propyl]-2-(dimethylamino)phenyl]-N-(2,6-dioxopiperidin-3-yl)formamide (PubChem CID 177212223) has the molecular formula C55H69F6N9O4 and a molecular weight of 1034.20 g/mol. Its IUPAC name is N-[4-[3-[6-[4-[[4-[(4Z,5E)-5-[[3,5-bis(trifluoromethyl)anilino]methylimino]-1-cyclohexyl-4-[(methylideneamino)methylidene]pyrrol-3-yl]phenyl]methyl]piperazin-1-yl]hexoxy]propyl]-2-(dimethylamino)phenyl]-N-(2,6-dioxopiperidin-3-yl)formamide.

Molecular Properties

• Compound Name: N-[4-[3-[6-[4-[[4-[(4Z,5E)-5-[[3,5-bis(trifluoromethyl)anilino]methylimino]-1-cyclohexyl-4-[(methylideneamino)methylidene]pyrrol-3-yl]phenyl]methyl]piperazin-1-yl]hexoxy]propyl]-2-(dimethylamino)phenyl]-N-(2,6-dioxopiperidin-3-yl)formamide
• PubChem CID: 177212223
• Molecular Formula: C55H69F6N9O4
• Molecular Weight: 1034.20 g/mol
• Exact Mass: 1033.54
• IUPAC Name: N-[4-[3-[6-[4-[[4-[(4Z,5E)-5-[[3,5-bis(trifluoromethyl)anilino]methylimino]-1-cyclohexyl-4-[(methylideneamino)methylidene]pyrrol-3-yl]phenyl]methyl]piperazin-1-yl]hexoxy]propyl]-2-(dimethylamino)phenyl]-N-(2,6-dioxopiperidin-3-yl)formamide
• SMILES: C=N/C=C1/C(c2ccc(CN3CCN(CCCCCCOCCCc4ccc(N(C=O)C5CCC(=O)NC5=O)c(N(C)C)c4)CC3)cc2)=CN(C2CCCCC2)/C1=N/CNc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C55H69F6N9O4/c1-62-34-46-47(36-69(45-13-7-6-8-14-45)52(46)64-37-63-44-32-42(54(56,57)58)31-43(33-44)55(59,60)61)41-18-15-40(16-19-41)35-68-26-24-67(25-27-68)23-9-4-5-10-28-74-29-11-12-39-17-20-48(50(30-39)66(2)3)70(38-71)49-21-22-51(72)65-53(49)73/h15-20,30-34,36,38,45,49,63H,1,4-14,21-29,35,37H2,2-3H3,(H,65,72,73)/b46-34-,64-52+
• InChIKey: XPNLHDNMERBTDA-XFJLLRFTSA-N
• XLogP: 9.93
• TPSA: 125.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1034.20
LogP ≤ 5	9.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[6-[4-[[4-[(4Z,5E)-5-[[3,5-bis(trifluoromethyl)anilino]methylimino]-1-cyclohexyl-4-[(methylideneamino)methylidene]pyrrol-3-yl]phenyl]methyl]piperazin-1-yl]hexoxy]propyl]-2-(dimethylamino)phenyl]-N-(2,6-dioxopiperidin-3-yl)formamide?

The IUPAC name of N-[4-[3-[6-[4-[[4-[(4Z,5E)-5-[[3,5-bis(trifluoromethyl)anilino]methylimino]-1-cyclohexyl-4-[(methylideneamino)methylidene]pyrrol-3-yl]phenyl]methyl]piperazin-1-yl]hexoxy]propyl]-2-(dimethylamino)phenyl]-N-(2,6-dioxopiperidin-3-yl)formamide (CID 177212223) is N-[4-[3-[6-[4-[[4-[(4Z,5E)-5-[[3,5-bis(trifluoromethyl)anilino]methylimino]-1-cyclohexyl-4-[(methylideneamino)methylidene]pyrrol-3-yl]phenyl]methyl]piperazin-1-yl]hexoxy]propyl]-2-(dimethylamino)phenyl]-N-(2,6-dioxopiperidin-3-yl)formamide.

What is the SMILES notation for N-[4-[3-[6-[4-[[4-[(4Z,5E)-5-[[3,5-bis(trifluoromethyl)anilino]methylimino]-1-cyclohexyl-4-[(methylideneamino)methylidene]pyrrol-3-yl]phenyl]methyl]piperazin-1-yl]hexoxy]propyl]-2-(dimethylamino)phenyl]-N-(2,6-dioxopiperidin-3-yl)formamide?

The canonical SMILES for N-[4-[3-[6-[4-[[4-[(4Z,5E)-5-[[3,5-bis(trifluoromethyl)anilino]methylimino]-1-cyclohexyl-4-[(methylideneamino)methylidene]pyrrol-3-yl]phenyl]methyl]piperazin-1-yl]hexoxy]propyl]-2-(dimethylamino)phenyl]-N-(2,6-dioxopiperidin-3-yl)formamide is C=N/C=C1/C(c2ccc(CN3CCN(CCCCCCOCCCc4ccc(N(C=O)C5CCC(=O)NC5=O)c(N(C)C)c4)CC3)cc2)=CN(C2CCCCC2)/C1=N/CNc1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of N-[4-[3-[6-[4-[[4-[(4Z,5E)-5-[[3,5-bis(trifluoromethyl)anilino]methylimino]-1-cyclohexyl-4-[(methylideneamino)methylidene]pyrrol-3-yl]phenyl]methyl]piperazin-1-yl]hexoxy]propyl]-2-(dimethylamino)phenyl]-N-(2,6-dioxopiperidin-3-yl)formamide?

The InChIKey is XPNLHDNMERBTDA-XFJLLRFTSA-N. The full InChI is InChI=1S/C55H69F6N9O4/c1-62-34-46-47(36-69(45-13-7-6-8-14-45)52(46)64-37-63-44-32-42(54(56,57)58)31-43(33-44)55(59,60)61)41-18-15-40(16-19-41)35-68-26-24-67(25-27-68)23-9-4-5-10-28-74-29-11-12-39-17-20-48(50(30-39)66(2)3)70(38-71)49-21-22-51(72)65-53(49)73/h15-20,30-34,36,38,45,49,63H,1,4-14,21-29,35,37H2,2-3H3,(H,65,72,73)/b46-34-,64-52+.

What are the key properties of N-[4-[3-[6-[4-[[4-[(4Z,5E)-5-[[3,5-bis(trifluoromethyl)anilino]methylimino]-1-cyclohexyl-4-[(methylideneamino)methylidene]pyrrol-3-yl]phenyl]methyl]piperazin-1-yl]hexoxy]propyl]-2-(dimethylamino)phenyl]-N-(2,6-dioxopiperidin-3-yl)formamide?

N-[4-[3-[6-[4-[[4-[(4Z,5E)-5-[[3,5-bis(trifluoromethyl)anilino]methylimino]-1-cyclohexyl-4-[(methylideneamino)methylidene]pyrrol-3-yl]phenyl]methyl]piperazin-1-yl]hexoxy]propyl]-2-(dimethylamino)phenyl]-N-(2,6-dioxopiperidin-3-yl)formamide has a molecular weight of 1034.20 g/mol, XLogP of 9.93, 23 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[6-[4-[[4-[(4Z,5E)-5-[[3,5-bis(trifluoromethyl)anilino]methylimino]-1-cyclohexyl-4-[(methylideneamino)methylidene]pyrrol-3-yl]phenyl]methyl]piperazin-1-yl]hexoxy]propyl]-2-(dimethylamino)phenyl]-N-(2,6-dioxopiperidin-3-yl)formamide is sourced from PubChem (CID 177212223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).