[4-[5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-10-(trifluoromethyl)-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-17-yl]piperazin-1-yl]-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]methanone

C67H68F4N2O3 — CID 58282987

About [4-[5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-10-(trifluoromethyl)-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-17-yl]piperazin-1-yl]-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]methanone

[4-[5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-10-(trifluoromethyl)-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-17-yl]piperazin-1-yl]-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]methanone (PubChem CID 58282987) has the molecular formula C67H68F4N2O3 and a molecular weight of 1025.28 g/mol. Its IUPAC name is [4-[5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-10-(trifluoromethyl)-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-17-yl]piperazin-1-yl]-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]methanone.

Molecular Properties

• Compound Name: [4-[5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-10-(trifluoromethyl)-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-17-yl]piperazin-1-yl]-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]methanone
• PubChem CID: 58282987
• Molecular Formula: C67H68F4N2O3
• Molecular Weight: 1025.28 g/mol
• Exact Mass: 1024.52
• IUPAC Name: [4-[5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-10-(trifluoromethyl)-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-17-yl]piperazin-1-yl]-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]methanone
• SMILES: CCCCCC1CCC(c2ccc(-c3ccc(C(=O)N4CCN(c5ccc6c(c5)-c5c(c7c(c8cc(C(F)(F)F)ccc58)OC(c5ccc(F)cc5)(c5ccc(OCCCC)cc5)C=C7)C6(C)C)CC4)cc3)cc2)CC1
• InChI: InChI=1S/C67H68F4N2O3/c1-5-7-9-10-44-11-13-45(14-12-44)46-15-17-47(18-16-46)48-19-21-49(22-20-48)64(74)73-39-37-72(38-40-73)54-30-34-60-59(43-54)61-56-33-27-52(67(69,70)71)42-58(56)63-57(62(61)65(60,3)4)35-36-66(76-63,50-23-28-53(68)29-24-50)51-25-31-55(32-26-51)75-41-8-6-2/h15-36,42-45H,5-14,37-41H2,1-4H3
• InChIKey: FGAVUHGOURCMHB-UHFFFAOYSA-N
• XLogP: 17.32
• TPSA: 42.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1025.28
LogP ≤ 5	17.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-10-(trifluoromethyl)-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-17-yl]piperazin-1-yl]-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]methanone?

The IUPAC name of [4-[5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-10-(trifluoromethyl)-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-17-yl]piperazin-1-yl]-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]methanone (CID 58282987) is [4-[5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-10-(trifluoromethyl)-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-17-yl]piperazin-1-yl]-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]methanone.

What is the SMILES notation for [4-[5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-10-(trifluoromethyl)-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-17-yl]piperazin-1-yl]-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]methanone?

The canonical SMILES for [4-[5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-10-(trifluoromethyl)-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-17-yl]piperazin-1-yl]-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]methanone is CCCCCC1CCC(c2ccc(-c3ccc(C(=O)N4CCN(c5ccc6c(c5)-c5c(c7c(c8cc(C(F)(F)F)ccc58)OC(c5ccc(F)cc5)(c5ccc(OCCCC)cc5)C=C7)C6(C)C)CC4)cc3)cc2)CC1.

What is the InChIKey of [4-[5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-10-(trifluoromethyl)-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-17-yl]piperazin-1-yl]-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]methanone?

The InChIKey is FGAVUHGOURCMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H68F4N2O3/c1-5-7-9-10-44-11-13-45(14-12-44)46-15-17-47(18-16-46)48-19-21-49(22-20-48)64(74)73-39-37-72(38-40-73)54-30-34-60-59(43-54)61-56-33-27-52(67(69,70)71)42-58(56)63-57(62(61)65(60,3)4)35-36-66(76-63,50-23-28-53(68)29-24-50)51-25-31-55(32-26-51)75-41-8-6-2/h15-36,42-45H,5-14,37-41H2,1-4H3.

What are the key properties of [4-[5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-10-(trifluoromethyl)-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-17-yl]piperazin-1-yl]-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]methanone?

[4-[5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-10-(trifluoromethyl)-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-17-yl]piperazin-1-yl]-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]methanone has a molecular weight of 1025.28 g/mol, XLogP of 17.32, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-10-(trifluoromethyl)-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-17-yl]piperazin-1-yl]-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]methanone is sourced from PubChem (CID 58282987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).