N-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-5-[4-(trifluoromethoxy)phenyl]-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-3-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide

C67H59F6NO4 — CID 90416147

About N-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-5-[4-(trifluoromethoxy)phenyl]-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-3-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide

N-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-5-[4-(trifluoromethoxy)phenyl]-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-3-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide (PubChem CID 90416147) has the molecular formula C67H59F6NO4 and a molecular weight of 1056.20 g/mol. Its IUPAC name is N-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-5-[4-(trifluoromethoxy)phenyl]-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-3-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide.

Molecular Properties

• Compound Name: N-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-5-[4-(trifluoromethoxy)phenyl]-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-3-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide
• PubChem CID: 90416147
• Molecular Formula: C67H59F6NO4
• Molecular Weight: 1056.20 g/mol
• Exact Mass: 1055.43
• IUPAC Name: N-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-5-[4-(trifluoromethoxy)phenyl]-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-3-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide
• SMILES: CCCCCC1CCC(c2ccc(-c3ccc(C(=O)Nc4ccc(C5=CC(c6ccc(OC)cc6)(c6ccc(OC(F)(F)F)cc6)Oc6c5c5c(c7ccc(C(F)(F)F)cc67)-c6ccccc6C5(C)C)cc4)cc3)cc2)CC1
• InChI: InChI=1S/C67H59F6NO4/c1-5-6-7-10-41-13-15-42(16-14-41)43-17-19-44(20-18-43)45-21-23-47(24-22-45)63(75)74-51-32-25-46(26-33-51)57-40-65(48-27-34-52(76-4)35-28-48,49-29-36-53(37-30-49)77-67(71,72)73)78-62-56-39-50(66(68,69)70)31-38-54(56)59-55-11-8-9-12-58(55)64(2,3)61(59)60(57)62/h8-9,11-12,17-42H,5-7,10,13-16H2,1-4H3,(H,74,75)
• InChIKey: ZUNJNFCMSLUGSC-UHFFFAOYSA-N
• XLogP: 18.61
• TPSA: 56.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1056.20
LogP ≤ 5	18.61
H-Bond Donors ≤ 5	1
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 N-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-5-[4-(trifluoromethoxy)phenyl]-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-3-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide?

The IUPAC name of N-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-5-[4-(trifluoromethoxy)phenyl]-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-3-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide (CID 90416147) is N-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-5-[4-(trifluoromethoxy)phenyl]-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-3-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide.

What is the SMILES notation for N-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-5-[4-(trifluoromethoxy)phenyl]-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-3-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide?

The canonical SMILES for N-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-5-[4-(trifluoromethoxy)phenyl]-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-3-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide is CCCCCC1CCC(c2ccc(-c3ccc(C(=O)Nc4ccc(C5=CC(c6ccc(OC)cc6)(c6ccc(OC(F)(F)F)cc6)Oc6c5c5c(c7ccc(C(F)(F)F)cc67)-c6ccccc6C5(C)C)cc4)cc3)cc2)CC1.

What is the InChIKey of N-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-5-[4-(trifluoromethoxy)phenyl]-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-3-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide?

The InChIKey is ZUNJNFCMSLUGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H59F6NO4/c1-5-6-7-10-41-13-15-42(16-14-41)43-17-19-44(20-18-43)45-21-23-47(24-22-45)63(75)74-51-32-25-46(26-33-51)57-40-65(48-27-34-52(76-4)35-28-48,49-29-36-53(37-30-49)77-67(71,72)73)78-62-56-39-50(66(68,69)70)31-38-54(56)59-55-11-8-9-12-58(55)64(2,3)61(59)60(57)62/h8-9,11-12,17-42H,5-7,10,13-16H2,1-4H3,(H,74,75).

What are the key properties of N-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-5-[4-(trifluoromethoxy)phenyl]-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-3-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide?

N-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-5-[4-(trifluoromethoxy)phenyl]-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-3-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide has a molecular weight of 1056.20 g/mol, XLogP of 18.61, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-5-[4-(trifluoromethoxy)phenyl]-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-3-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide is sourced from PubChem (CID 90416147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).