N-[4-[5,5-bis(4-fluorophenyl)-10-methoxy-21,21-dimethyl-17,19-bis(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),18-octaen-11-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide

C67H59F8NO3 — CID 88544101

IUPACN-[4-[5,5-bis(4-fluorophenyl)-10-methoxy-21,21-dimethyl-17,19-bis(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),18-octaen-11-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide
SMILESCCCCCC1CCC(c2ccc(-c3ccc(C(=O)Nc4ccc(-c5cc6c7c(c8c(c6cc5OC)OC(c5ccc(F)cc5)(c5ccc(F)cc5)C=C8)C(C)(C)C5=C7CC(C(F)(F)F)C=C5C(F)(F)F)cc4)cc3)cc2)CC1
InChIInChI=1S/C67H59F8NO3/c1-5-6-7-8-39-9-11-40(12-10-39)41-13-15-42(16-14-41)43-17-19-45(20-18-43)63(77)76-51-31-21-44(22-32-51)53-37-54-55(38-58(53)78-4)62-52(33-34-65(79-62,46-23-27-49(68)28-24-46)47-25-29-50(69)30-26-47)61-59(54)56-35-48(66(70,71)72)36-57(67(73,74)75)60(56)64(61,2)3/h13-34,36-40,48H,5-12,35H2,1-4H3,(H,76,77)
InChIKeyYZESINHSNSNGFD-UHFFFAOYSA-N
MW1078.20 g/mol
LogP19.03
Rot. Bonds12

About N-[4-[5,5-bis(4-fluorophenyl)-10-methoxy-21,21-dimethyl-17,19-bis(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),18-octaen-11-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide

N-[4-[5,5-bis(4-fluorophenyl)-10-methoxy-21,21-dimethyl-17,19-bis(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),18-octaen-11-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide (PubChem CID 88544101) has the molecular formula C67H59F8NO3 and a molecular weight of 1078.20 g/mol. Its IUPAC name is N-[4-[5,5-bis(4-fluorophenyl)-10-methoxy-21,21-dimethyl-17,19-bis(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),18-octaen-11-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[5,5-bis(4-fluorophenyl)-10-methoxy-21,21-dimethyl-17,19-bis(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),18-octaen-11-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide
PubChem CID88544101
Molecular FormulaC67H59F8NO3
Molecular Weight1078.20 g/mol
Exact Mass1077.44
IUPAC NameN-[4-[5,5-bis(4-fluorophenyl)-10-methoxy-21,21-dimethyl-17,19-bis(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),18-octaen-11-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide
SMILESCCCCCC1CCC(c2ccc(-c3ccc(C(=O)Nc4ccc(-c5cc6c7c(c8c(c6cc5OC)OC(c5ccc(F)cc5)(c5ccc(F)cc5)C=C8)C(C)(C)C5=C7CC(C(F)(F)F)C=C5C(F)(F)F)cc4)cc3)cc2)CC1
InChIInChI=1S/C67H59F8NO3/c1-5-6-7-8-39-9-11-40(12-10-39)41-13-15-42(16-14-41)43-17-19-45(20-18-43)63(77)76-51-31-21-44(22-32-51)53-37-54-55(38-58(53)78-4)62-52(33-34-65(79-62,46-23-27-49(68)28-24-46)47-25-29-50(69)30-26-47)61-59(54)56-35-48(66(70,71)72)36-57(67(73,74)75)60(56)64(61,2)3/h13-34,36-40,48H,5-12,35H2,1-4H3,(H,76,77)
InChIKeyYZESINHSNSNGFD-UHFFFAOYSA-N
XLogP19.03
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001078.20
LogP ≤ 519.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[4-[5,5-bis(4-fluorophenyl)-10-methoxy-21,21-dimethyl-17,19-bis(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),18-octaen-11-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-[5,5-bis(4-fluorophenyl)-10-methoxy-21,21-dimethyl-17,19-bis(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),18-octaen-11-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide?
The IUPAC name of N-[4-[5,5-bis(4-fluorophenyl)-10-methoxy-21,21-dimethyl-17,19-bis(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),18-octaen-11-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide (CID 88544101) is N-[4-[5,5-bis(4-fluorophenyl)-10-methoxy-21,21-dimethyl-17,19-bis(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),18-octaen-11-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide.
What is the SMILES notation for N-[4-[5,5-bis(4-fluorophenyl)-10-methoxy-21,21-dimethyl-17,19-bis(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),18-octaen-11-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide?
The canonical SMILES for N-[4-[5,5-bis(4-fluorophenyl)-10-methoxy-21,21-dimethyl-17,19-bis(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),18-octaen-11-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide is CCCCCC1CCC(c2ccc(-c3ccc(C(=O)Nc4ccc(-c5cc6c7c(c8c(c6cc5OC)OC(c5ccc(F)cc5)(c5ccc(F)cc5)C=C8)C(C)(C)C5=C7CC(C(F)(F)F)C=C5C(F)(F)F)cc4)cc3)cc2)CC1.
What is the InChIKey of N-[4-[5,5-bis(4-fluorophenyl)-10-methoxy-21,21-dimethyl-17,19-bis(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),18-octaen-11-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide?
The InChIKey is YZESINHSNSNGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H59F8NO3/c1-5-6-7-8-39-9-11-40(12-10-39)41-13-15-42(16-14-41)43-17-19-45(20-18-43)63(77)76-51-31-21-44(22-32-51)53-37-54-55(38-58(53)78-4)62-52(33-34-65(79-62,46-23-27-49(68)28-24-46)47-25-29-50(69)30-26-47)61-59(54)56-35-48(66(70,71)72)36-57(67(73,74)75)60(56)64(61,2)3/h13-34,36-40,48H,5-12,35H2,1-4H3,(H,76,77).
What are the key properties of N-[4-[5,5-bis(4-fluorophenyl)-10-methoxy-21,21-dimethyl-17,19-bis(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),18-octaen-11-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide?
N-[4-[5,5-bis(4-fluorophenyl)-10-methoxy-21,21-dimethyl-17,19-bis(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),18-octaen-11-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide has a molecular weight of 1078.20 g/mol, XLogP of 19.03, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5,5-bis(4-fluorophenyl)-10-methoxy-21,21-dimethyl-17,19-bis(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),18-octaen-11-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide is sourced from PubChem (CID 88544101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).