ethane;N-ethenyl-2-[3-oxo-6-[4-[6,6,6-trifluoro-5-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]hexyl]piperazin-1-yl]-1H-isoindol-2-yl]pentanamide

C49H59F3N4O4 — CID 142368044

About ethane;N-ethenyl-2-[3-oxo-6-[4-[6,6,6-trifluoro-5-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]hexyl]piperazin-1-yl]-1H-isoindol-2-yl]pentanamide

ethane;N-ethenyl-2-[3-oxo-6-[4-[6,6,6-trifluoro-5-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]hexyl]piperazin-1-yl]-1H-isoindol-2-yl]pentanamide (PubChem CID 142368044) has the molecular formula C49H59F3N4O4 and a molecular weight of 825.03 g/mol. Its IUPAC name is ethane;N-ethenyl-2-[3-oxo-6-[4-[6,6,6-trifluoro-5-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]hexyl]piperazin-1-yl]-1H-isoindol-2-yl]pentanamide.

Molecular Properties

• Compound Name: ethane;N-ethenyl-2-[3-oxo-6-[4-[6,6,6-trifluoro-5-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]hexyl]piperazin-1-yl]-1H-isoindol-2-yl]pentanamide
• PubChem CID: 142368044
• Molecular Formula: C49H59F3N4O4
• Molecular Weight: 825.03 g/mol
• Exact Mass: 824.45
• IUPAC Name: ethane;N-ethenyl-2-[3-oxo-6-[4-[6,6,6-trifluoro-5-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]hexyl]piperazin-1-yl]-1H-isoindol-2-yl]pentanamide
• SMILES: C=CNC(=O)C(CCC)N1Cc2cc(N3CCN(CCCCC(Oc4ccc(C5c6ccc(O)cc6CCC5c5ccccc5)cc4)C(F)(F)F)CC3)ccc2C1=O.CC
• InChI: InChI=1S/C47H53F3N4O4.C2H6/c1-3-10-42(45(56)51-4-2)54-31-35-29-36(17-22-41(35)46(54)57)53-27-25-52(26-28-53)24-9-8-13-43(47(48,49)50)58-38-19-14-33(15-20-38)44-39(32-11-6-5-7-12-32)21-16-34-30-37(55)18-23-40(34)44;1-2/h4-7,11-12,14-15,17-20,22-23,29-30,39,42-44,55H,2-3,8-10,13,16,21,24-28,31H2,1H3,(H,51,56);1-2H3
• InChIKey: VOLGRYJKWPCDQF-UHFFFAOYSA-N
• XLogP: 9.97
• TPSA: 85.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.03
LogP ≤ 5	9.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;N-ethenyl-2-[3-oxo-6-[4-[6,6,6-trifluoro-5-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]hexyl]piperazin-1-yl]-1H-isoindol-2-yl]pentanamide?

The IUPAC name of ethane;N-ethenyl-2-[3-oxo-6-[4-[6,6,6-trifluoro-5-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]hexyl]piperazin-1-yl]-1H-isoindol-2-yl]pentanamide (CID 142368044) is ethane;N-ethenyl-2-[3-oxo-6-[4-[6,6,6-trifluoro-5-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]hexyl]piperazin-1-yl]-1H-isoindol-2-yl]pentanamide.

What is the SMILES notation for ethane;N-ethenyl-2-[3-oxo-6-[4-[6,6,6-trifluoro-5-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]hexyl]piperazin-1-yl]-1H-isoindol-2-yl]pentanamide?

The canonical SMILES for ethane;N-ethenyl-2-[3-oxo-6-[4-[6,6,6-trifluoro-5-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]hexyl]piperazin-1-yl]-1H-isoindol-2-yl]pentanamide is C=CNC(=O)C(CCC)N1Cc2cc(N3CCN(CCCCC(Oc4ccc(C5c6ccc(O)cc6CCC5c5ccccc5)cc4)C(F)(F)F)CC3)ccc2C1=O.CC.

What is the InChIKey of ethane;N-ethenyl-2-[3-oxo-6-[4-[6,6,6-trifluoro-5-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]hexyl]piperazin-1-yl]-1H-isoindol-2-yl]pentanamide?

The InChIKey is VOLGRYJKWPCDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H53F3N4O4.C2H6/c1-3-10-42(45(56)51-4-2)54-31-35-29-36(17-22-41(35)46(54)57)53-27-25-52(26-28-53)24-9-8-13-43(47(48,49)50)58-38-19-14-33(15-20-38)44-39(32-11-6-5-7-12-32)21-16-34-30-37(55)18-23-40(34)44;1-2/h4-7,11-12,14-15,17-20,22-23,29-30,39,42-44,55H,2-3,8-10,13,16,21,24-28,31H2,1H3,(H,51,56);1-2H3.

What are the key properties of ethane;N-ethenyl-2-[3-oxo-6-[4-[6,6,6-trifluoro-5-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]hexyl]piperazin-1-yl]-1H-isoindol-2-yl]pentanamide?

ethane;N-ethenyl-2-[3-oxo-6-[4-[6,6,6-trifluoro-5-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]hexyl]piperazin-1-yl]-1H-isoindol-2-yl]pentanamide has a molecular weight of 825.03 g/mol, XLogP of 9.97, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;N-ethenyl-2-[3-oxo-6-[4-[6,6,6-trifluoro-5-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]hexyl]piperazin-1-yl]-1H-isoindol-2-yl]pentanamide is sourced from PubChem (CID 142368044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).