[4-[4-[10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-18-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-yl]piperazin-1-yl]phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate

C66H73F3N2O6 — CID 87317151

IUPAC[4-[4-[10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-18-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-yl]piperazin-1-yl]phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCCCC1CCC(C2CCC(C(=O)Oc3ccc(N4CCN(c5cc6c7c(c8c(c6cc5OC)OC(c5ccc(OC)cc5)(c5ccc(OC)cc5)C=C8)C(C)(C)c5cc(C(F)(F)F)ccc5-7)CC4)cc3)CC2)CC1
InChIInChI=1S/C66H73F3N2O6/c1-7-8-9-10-42-11-13-43(14-12-42)44-15-17-45(18-16-44)63(72)76-52-30-24-49(25-31-52)70-35-37-71(38-36-70)58-40-55-56(41-59(58)75-6)62-54(61-60(55)53-32-23-48(66(67,68)69)39-57(53)64(61,2)3)33-34-65(77-62,46-19-26-50(73-4)27-20-46)47-21-28-51(74-5)29-22-47/h19-34,39-45H,7-18,35-38H2,1-6H3
InChIKeyCZTUGEADTUZKFW-UHFFFAOYSA-N
MW1047.31 g/mol
LogP15.97
Rot. Bonds14

About [4-[4-[10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-18-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-yl]piperazin-1-yl]phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate

[4-[4-[10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-18-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-yl]piperazin-1-yl]phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 87317151) has the molecular formula C66H73F3N2O6 and a molecular weight of 1047.31 g/mol. Its IUPAC name is [4-[4-[10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-18-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-yl]piperazin-1-yl]phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-[4-[10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-18-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-yl]piperazin-1-yl]phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID87317151
Molecular FormulaC66H73F3N2O6
Molecular Weight1047.31 g/mol
Exact Mass1046.54
IUPAC Name[4-[4-[10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-18-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-yl]piperazin-1-yl]phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCCCC1CCC(C2CCC(C(=O)Oc3ccc(N4CCN(c5cc6c7c(c8c(c6cc5OC)OC(c5ccc(OC)cc5)(c5ccc(OC)cc5)C=C8)C(C)(C)c5cc(C(F)(F)F)ccc5-7)CC4)cc3)CC2)CC1
InChIInChI=1S/C66H73F3N2O6/c1-7-8-9-10-42-11-13-43(14-12-42)44-15-17-45(18-16-44)63(72)76-52-30-24-49(25-31-52)70-35-37-71(38-36-70)58-40-55-56(41-59(58)75-6)62-54(61-60(55)53-32-23-48(66(67,68)69)39-57(53)64(61,2)3)33-34-65(77-62,46-19-26-50(73-4)27-20-46)47-21-28-51(74-5)29-22-47/h19-34,39-45H,7-18,35-38H2,1-6H3
InChIKeyCZTUGEADTUZKFW-UHFFFAOYSA-N
XLogP15.97
TPSA69.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001047.31
LogP ≤ 515.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[4-[10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-18-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-yl]piperazin-1-yl]phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-18-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-yl]piperazin-1-yl]phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of [4-[4-[10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-18-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-yl]piperazin-1-yl]phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate (CID 87317151) is [4-[4-[10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-18-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-yl]piperazin-1-yl]phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [4-[4-[10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-18-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-yl]piperazin-1-yl]phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for [4-[4-[10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-18-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-yl]piperazin-1-yl]phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate is CCCCCC1CCC(C2CCC(C(=O)Oc3ccc(N4CCN(c5cc6c7c(c8c(c6cc5OC)OC(c5ccc(OC)cc5)(c5ccc(OC)cc5)C=C8)C(C)(C)c5cc(C(F)(F)F)ccc5-7)CC4)cc3)CC2)CC1.
What is the InChIKey of [4-[4-[10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-18-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-yl]piperazin-1-yl]phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is CZTUGEADTUZKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H73F3N2O6/c1-7-8-9-10-42-11-13-43(14-12-42)44-15-17-45(18-16-44)63(72)76-52-30-24-49(25-31-52)70-35-37-71(38-36-70)58-40-55-56(41-59(58)75-6)62-54(61-60(55)53-32-23-48(66(67,68)69)39-57(53)64(61,2)3)33-34-65(77-62,46-19-26-50(73-4)27-20-46)47-21-28-51(74-5)29-22-47/h19-34,39-45H,7-18,35-38H2,1-6H3.
What are the key properties of [4-[4-[10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-18-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-yl]piperazin-1-yl]phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate?
[4-[4-[10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-18-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-yl]piperazin-1-yl]phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 1047.31 g/mol, XLogP of 15.97, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-18-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-yl]piperazin-1-yl]phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 87317151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).