N-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-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

C66H60F3NO3 — CID 87229230

IUPACN-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-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(OC)cc5)C=C7)C6(C)C)cc4)cc3)cc2)CC1
InChIInChI=1S/C66H60F3NO3/c1-5-6-8-11-42-14-16-43(17-15-42)44-18-20-45(21-19-44)46-22-24-48(25-23-46)63(71)70-53-32-26-47(27-33-53)49-28-37-59-58(40-49)60-55-36-31-52(66(67,68)69)41-57(55)62-56(61(60)64(59,2)3)38-39-65(73-62,50-12-9-7-10-13-50)51-29-34-54(72-4)35-30-51/h7,9-10,12-13,18-43H,5-6,8,11,14-17H2,1-4H3,(H,70,71)
InChIKeyMFNONVCUNLQDIX-UHFFFAOYSA-N
MW972.20 g/mol
LogP17.96
Rot. Bonds12

About N-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-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-[5-(4-methoxyphenyl)-21,21-dimethyl-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 87229230) has the molecular formula C66H60F3NO3 and a molecular weight of 972.20 g/mol. Its IUPAC name is N-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-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-[5-(4-methoxyphenyl)-21,21-dimethyl-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 CID87229230
Molecular FormulaC66H60F3NO3
Molecular Weight972.20 g/mol
Exact Mass971.45
IUPAC NameN-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-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(OC)cc5)C=C7)C6(C)C)cc4)cc3)cc2)CC1
InChIInChI=1S/C66H60F3NO3/c1-5-6-8-11-42-14-16-43(17-15-42)44-18-20-45(21-19-44)46-22-24-48(25-23-46)63(71)70-53-32-26-47(27-33-53)49-28-37-59-58(40-49)60-55-36-31-52(66(67,68)69)41-57(55)62-56(61(60)64(59,2)3)38-39-65(73-62,50-12-9-7-10-13-50)51-29-34-54(72-4)35-30-51/h7,9-10,12-13,18-43H,5-6,8,11,14-17H2,1-4H3,(H,70,71)
InChIKeyMFNONVCUNLQDIX-UHFFFAOYSA-N
XLogP17.96
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500972.20
LogP ≤ 517.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-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-[5-(4-methoxyphenyl)-21,21-dimethyl-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-[5-(4-methoxyphenyl)-21,21-dimethyl-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 87229230) is N-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-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-[5-(4-methoxyphenyl)-21,21-dimethyl-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-[5-(4-methoxyphenyl)-21,21-dimethyl-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(OC)cc5)C=C7)C6(C)C)cc4)cc3)cc2)CC1.
What is the InChIKey of N-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-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 MFNONVCUNLQDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H60F3NO3/c1-5-6-8-11-42-14-16-43(17-15-42)44-18-20-45(21-19-44)46-22-24-48(25-23-46)63(71)70-53-32-26-47(27-33-53)49-28-37-59-58(40-49)60-55-36-31-52(66(67,68)69)41-57(55)62-56(61(60)64(59,2)3)38-39-65(73-62,50-12-9-7-10-13-50)51-29-34-54(72-4)35-30-51/h7,9-10,12-13,18-43H,5-6,8,11,14-17H2,1-4H3,(H,70,71).
What are the key properties of N-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-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-[5-(4-methoxyphenyl)-21,21-dimethyl-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 972.20 g/mol, XLogP of 17.96, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-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 87229230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).