N-[4-[21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-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(20),16,18-nonaen-17-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide

C69H65F3N2O3 — CID 58283003

IUPACN-[4-[21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-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(20),16,18-nonaen-17-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide
SMILESCCCCCC1CCC(c2ccc(-c3ccc(C(=O)Nc4ccc(-c5ccc6c(c5)-c5c(c7c(c8cc(C(F)(F)F)ccc58)OC(c5ccccc5)(c5ccc(N8CCOCC8)cc5)C=C7)C6(C)C)cc4)cc3)cc2)CC1
InChIInChI=1S/C69H65F3N2O3/c1-4-5-7-10-45-13-15-46(16-14-45)47-17-19-48(20-18-47)49-21-23-51(24-22-49)66(75)73-56-31-25-50(26-32-56)52-27-36-62-61(43-52)63-58-35-30-55(69(70,71)72)44-60(58)65-59(64(63)67(62,2)3)37-38-68(77-65,53-11-8-6-9-12-53)54-28-33-57(34-29-54)74-39-41-76-42-40-74/h6,8-9,11-12,17-38,43-46H,4-5,7,10,13-16,39-42H2,1-3H3,(H,73,75)
InChIKeyBHVOXZREYPIGCK-UHFFFAOYSA-N
MW1027.28 g/mol
LogP17.79
Rot. Bonds12

About N-[4-[21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-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(20),16,18-nonaen-17-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide

N-[4-[21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-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(20),16,18-nonaen-17-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide (PubChem CID 58283003) has the molecular formula C69H65F3N2O3 and a molecular weight of 1027.28 g/mol. Its IUPAC name is N-[4-[21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-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(20),16,18-nonaen-17-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-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(20),16,18-nonaen-17-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide
PubChem CID58283003
Molecular FormulaC69H65F3N2O3
Molecular Weight1027.28 g/mol
Exact Mass1026.49
IUPAC NameN-[4-[21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-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(20),16,18-nonaen-17-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide
SMILESCCCCCC1CCC(c2ccc(-c3ccc(C(=O)Nc4ccc(-c5ccc6c(c5)-c5c(c7c(c8cc(C(F)(F)F)ccc58)OC(c5ccccc5)(c5ccc(N8CCOCC8)cc5)C=C7)C6(C)C)cc4)cc3)cc2)CC1
InChIInChI=1S/C69H65F3N2O3/c1-4-5-7-10-45-13-15-46(16-14-45)47-17-19-48(20-18-47)49-21-23-51(24-22-49)66(75)73-56-31-25-50(26-32-56)52-27-36-62-61(43-52)63-58-35-30-55(69(70,71)72)44-60(58)65-59(64(63)67(62,2)3)37-38-68(77-65,53-11-8-6-9-12-53)54-28-33-57(34-29-54)74-39-41-76-42-40-74/h6,8-9,11-12,17-38,43-46H,4-5,7,10,13-16,39-42H2,1-3H3,(H,73,75)
InChIKeyBHVOXZREYPIGCK-UHFFFAOYSA-N
XLogP17.79
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001027.28
LogP ≤ 517.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[4-[21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-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(20),16,18-nonaen-17-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-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(20),16,18-nonaen-17-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide?
The IUPAC name of N-[4-[21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-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(20),16,18-nonaen-17-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide (CID 58283003) is N-[4-[21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-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(20),16,18-nonaen-17-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide.
What is the SMILES notation for N-[4-[21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-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(20),16,18-nonaen-17-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide?
The canonical SMILES for N-[4-[21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-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(20),16,18-nonaen-17-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide is CCCCCC1CCC(c2ccc(-c3ccc(C(=O)Nc4ccc(-c5ccc6c(c5)-c5c(c7c(c8cc(C(F)(F)F)ccc58)OC(c5ccccc5)(c5ccc(N8CCOCC8)cc5)C=C7)C6(C)C)cc4)cc3)cc2)CC1.
What is the InChIKey of N-[4-[21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-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(20),16,18-nonaen-17-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide?
The InChIKey is BHVOXZREYPIGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H65F3N2O3/c1-4-5-7-10-45-13-15-46(16-14-45)47-17-19-48(20-18-47)49-21-23-51(24-22-49)66(75)73-56-31-25-50(26-32-56)52-27-36-62-61(43-52)63-58-35-30-55(69(70,71)72)44-60(58)65-59(64(63)67(62,2)3)37-38-68(77-65,53-11-8-6-9-12-53)54-28-33-57(34-29-54)74-39-41-76-42-40-74/h6,8-9,11-12,17-38,43-46H,4-5,7,10,13-16,39-42H2,1-3H3,(H,73,75).
What are the key properties of N-[4-[21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-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(20),16,18-nonaen-17-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide?
N-[4-[21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-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(20),16,18-nonaen-17-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide has a molecular weight of 1027.28 g/mol, XLogP of 17.79, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-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(20),16,18-nonaen-17-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide is sourced from PubChem (CID 58283003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).