[4-(4-pentylcyclohexyl)phenyl] 4-[19-bromo-9,11-difluoro-5-(4-fluorophenyl)-21,21-dimethyl-5-(4-piperidin-1-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-3-yl]benzoate

C63H59BrF3NO3 — CID 90414901

About [4-(4-pentylcyclohexyl)phenyl] 4-[19-bromo-9,11-difluoro-5-(4-fluorophenyl)-21,21-dimethyl-5-(4-piperidin-1-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-3-yl]benzoate

[4-(4-pentylcyclohexyl)phenyl] 4-[19-bromo-9,11-difluoro-5-(4-fluorophenyl)-21,21-dimethyl-5-(4-piperidin-1-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-3-yl]benzoate (PubChem CID 90414901) has the molecular formula C63H59BrF3NO3 and a molecular weight of 1015.07 g/mol. Its IUPAC name is [4-(4-pentylcyclohexyl)phenyl] 4-[19-bromo-9,11-difluoro-5-(4-fluorophenyl)-21,21-dimethyl-5-(4-piperidin-1-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-3-yl]benzoate.

Molecular Properties

• Compound Name: [4-(4-pentylcyclohexyl)phenyl] 4-[19-bromo-9,11-difluoro-5-(4-fluorophenyl)-21,21-dimethyl-5-(4-piperidin-1-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-3-yl]benzoate
• PubChem CID: 90414901
• Molecular Formula: C63H59BrF3NO3
• Molecular Weight: 1015.07 g/mol
• Exact Mass: 1013.36
• IUPAC Name: [4-(4-pentylcyclohexyl)phenyl] 4-[19-bromo-9,11-difluoro-5-(4-fluorophenyl)-21,21-dimethyl-5-(4-piperidin-1-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-3-yl]benzoate
• SMILES: CCCCCC1CCC(c2ccc(OC(=O)c3ccc(C4=CC(c5ccc(F)cc5)(c5ccc(N6CCCCC6)cc5)Oc5c4c4c(c6cc(F)cc(F)c56)-c5cccc(Br)c5C4(C)C)cc3)cc2)CC1
• InChI: InChI=1S/C63H59BrF3NO3/c1-4-5-7-11-39-14-16-40(17-15-39)41-22-32-49(33-23-41)70-61(69)43-20-18-42(19-21-43)52-38-63(44-24-28-46(65)29-25-44,45-26-30-48(31-27-45)68-34-8-6-9-35-68)71-60-56-51(36-47(66)37-54(56)67)55-50-12-10-13-53(64)58(50)62(2,3)59(55)57(52)60/h10,12-13,18-33,36-40H,4-9,11,14-17,34-35H2,1-3H3
• InChIKey: HGJPKKMLGLDZNQ-UHFFFAOYSA-N
• XLogP: 17.16
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1015.07
LogP ≤ 5	17.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(4-pentylcyclohexyl)phenyl] 4-[19-bromo-9,11-difluoro-5-(4-fluorophenyl)-21,21-dimethyl-5-(4-piperidin-1-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-3-yl]benzoate?

The IUPAC name of [4-(4-pentylcyclohexyl)phenyl] 4-[19-bromo-9,11-difluoro-5-(4-fluorophenyl)-21,21-dimethyl-5-(4-piperidin-1-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-3-yl]benzoate (CID 90414901) is [4-(4-pentylcyclohexyl)phenyl] 4-[19-bromo-9,11-difluoro-5-(4-fluorophenyl)-21,21-dimethyl-5-(4-piperidin-1-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-3-yl]benzoate.

What is the SMILES notation for [4-(4-pentylcyclohexyl)phenyl] 4-[19-bromo-9,11-difluoro-5-(4-fluorophenyl)-21,21-dimethyl-5-(4-piperidin-1-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-3-yl]benzoate?

The canonical SMILES for [4-(4-pentylcyclohexyl)phenyl] 4-[19-bromo-9,11-difluoro-5-(4-fluorophenyl)-21,21-dimethyl-5-(4-piperidin-1-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-3-yl]benzoate is CCCCCC1CCC(c2ccc(OC(=O)c3ccc(C4=CC(c5ccc(F)cc5)(c5ccc(N6CCCCC6)cc5)Oc5c4c4c(c6cc(F)cc(F)c56)-c5cccc(Br)c5C4(C)C)cc3)cc2)CC1.

What is the InChIKey of [4-(4-pentylcyclohexyl)phenyl] 4-[19-bromo-9,11-difluoro-5-(4-fluorophenyl)-21,21-dimethyl-5-(4-piperidin-1-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-3-yl]benzoate?

The InChIKey is HGJPKKMLGLDZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H59BrF3NO3/c1-4-5-7-11-39-14-16-40(17-15-39)41-22-32-49(33-23-41)70-61(69)43-20-18-42(19-21-43)52-38-63(44-24-28-46(65)29-25-44,45-26-30-48(31-27-45)68-34-8-6-9-35-68)71-60-56-51(36-47(66)37-54(56)67)55-50-12-10-13-53(64)58(50)62(2,3)59(55)57(52)60/h10,12-13,18-33,36-40H,4-9,11,14-17,34-35H2,1-3H3.

What are the key properties of [4-(4-pentylcyclohexyl)phenyl] 4-[19-bromo-9,11-difluoro-5-(4-fluorophenyl)-21,21-dimethyl-5-(4-piperidin-1-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-3-yl]benzoate?

[4-(4-pentylcyclohexyl)phenyl] 4-[19-bromo-9,11-difluoro-5-(4-fluorophenyl)-21,21-dimethyl-5-(4-piperidin-1-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-3-yl]benzoate has a molecular weight of 1015.07 g/mol, XLogP of 17.16, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(4-pentylcyclohexyl)phenyl] 4-[19-bromo-9,11-difluoro-5-(4-fluorophenyl)-21,21-dimethyl-5-(4-piperidin-1-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-3-yl]benzoate is sourced from PubChem (CID 90414901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).