4-O-[4-[4-[10-methoxy-5,5-bis(4-methoxyphenyl)-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),16,18-nonaen-11-yl]piperazin-1-yl]phenyl] 1-O-[4-(4-pentylcyclohexyl)phenyl] cyclohexane-1,4-dicarboxylate

C74H76F6N2O8 — CID 58300735

IUPAC4-O-[4-[4-[10-methoxy-5,5-bis(4-methoxyphenyl)-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),16,18-nonaen-11-yl]piperazin-1-yl]phenyl] 1-O-[4-(4-pentylcyclohexyl)phenyl] cyclohexane-1,4-dicarboxylate
SMILESCCCCCC1CCC(c2ccc(OC(=O)C3CCC(C(=O)Oc4ccc(N5CCN(c6cc7c8c(c9c(c7cc6OC)OC(c6ccc(OC)cc6)(c6ccc(OC)cc6)C=C9)C(C)(C)c6c-8cc(C(F)(F)F)cc6C(F)(F)F)CC5)cc4)CC3)cc2)CC1
InChIInChI=1S/C74H76F6N2O8/c1-7-8-9-10-45-11-13-46(14-12-45)47-19-27-56(28-20-47)88-69(83)48-15-17-49(18-16-48)70(84)89-57-33-25-53(26-34-57)81-37-39-82(40-38-81)63-43-59-60(44-64(63)87-6)68-58(67-65(59)61-41-52(73(75,76)77)42-62(74(78,79)80)66(61)71(67,2)3)35-36-72(90-68,50-21-29-54(85-4)30-22-50)51-23-31-55(86-5)32-24-51/h19-36,41-46,48-49H,7-18,37-40H2,1-6H3
InChIKeyUABNCRNXPGRDGZ-UHFFFAOYSA-N
MW1235.42 g/mol
LogP18.06
Rot. Bonds16

About 4-O-[4-[4-[10-methoxy-5,5-bis(4-methoxyphenyl)-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),16,18-nonaen-11-yl]piperazin-1-yl]phenyl] 1-O-[4-(4-pentylcyclohexyl)phenyl] cyclohexane-1,4-dicarboxylate

4-O-[4-[4-[10-methoxy-5,5-bis(4-methoxyphenyl)-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),16,18-nonaen-11-yl]piperazin-1-yl]phenyl] 1-O-[4-(4-pentylcyclohexyl)phenyl] cyclohexane-1,4-dicarboxylate (PubChem CID 58300735) has the molecular formula C74H76F6N2O8 and a molecular weight of 1235.42 g/mol. Its IUPAC name is 4-O-[4-[4-[10-methoxy-5,5-bis(4-methoxyphenyl)-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),16,18-nonaen-11-yl]piperazin-1-yl]phenyl] 1-O-[4-(4-pentylcyclohexyl)phenyl] cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[4-[4-[10-methoxy-5,5-bis(4-methoxyphenyl)-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),16,18-nonaen-11-yl]piperazin-1-yl]phenyl] 1-O-[4-(4-pentylcyclohexyl)phenyl] cyclohexane-1,4-dicarboxylate
PubChem CID58300735
Molecular FormulaC74H76F6N2O8
Molecular Weight1235.42 g/mol
Exact Mass1234.55
IUPAC Name4-O-[4-[4-[10-methoxy-5,5-bis(4-methoxyphenyl)-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),16,18-nonaen-11-yl]piperazin-1-yl]phenyl] 1-O-[4-(4-pentylcyclohexyl)phenyl] cyclohexane-1,4-dicarboxylate
SMILESCCCCCC1CCC(c2ccc(OC(=O)C3CCC(C(=O)Oc4ccc(N5CCN(c6cc7c8c(c9c(c7cc6OC)OC(c6ccc(OC)cc6)(c6ccc(OC)cc6)C=C9)C(C)(C)c6c-8cc(C(F)(F)F)cc6C(F)(F)F)CC5)cc4)CC3)cc2)CC1
InChIInChI=1S/C74H76F6N2O8/c1-7-8-9-10-45-11-13-46(14-12-45)47-19-27-56(28-20-47)88-69(83)48-15-17-49(18-16-48)70(84)89-57-33-25-53(26-34-57)81-37-39-82(40-38-81)63-43-59-60(44-64(63)87-6)68-58(67-65(59)61-41-52(73(75,76)77)42-62(74(78,79)80)66(61)71(67,2)3)35-36-72(90-68,50-21-29-54(85-4)30-22-50)51-23-31-55(86-5)32-24-51/h19-36,41-46,48-49H,7-18,37-40H2,1-6H3
InChIKeyUABNCRNXPGRDGZ-UHFFFAOYSA-N
XLogP18.06
TPSA96.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001235.42
LogP ≤ 518.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-O-[4-[4-[10-methoxy-5,5-bis(4-methoxyphenyl)-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),16,18-nonaen-11-yl]piperazin-1-yl]phenyl] 1-O-[4-(4-pentylcyclohexyl)phenyl] cyclohexane-1,4-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-O-[4-[4-[10-methoxy-5,5-bis(4-methoxyphenyl)-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),16,18-nonaen-11-yl]piperazin-1-yl]phenyl] 1-O-[4-(4-pentylcyclohexyl)phenyl] cyclohexane-1,4-dicarboxylate?
The IUPAC name of 4-O-[4-[4-[10-methoxy-5,5-bis(4-methoxyphenyl)-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),16,18-nonaen-11-yl]piperazin-1-yl]phenyl] 1-O-[4-(4-pentylcyclohexyl)phenyl] cyclohexane-1,4-dicarboxylate (CID 58300735) is 4-O-[4-[4-[10-methoxy-5,5-bis(4-methoxyphenyl)-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),16,18-nonaen-11-yl]piperazin-1-yl]phenyl] 1-O-[4-(4-pentylcyclohexyl)phenyl] cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[4-[4-[10-methoxy-5,5-bis(4-methoxyphenyl)-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),16,18-nonaen-11-yl]piperazin-1-yl]phenyl] 1-O-[4-(4-pentylcyclohexyl)phenyl] cyclohexane-1,4-dicarboxylate?
The canonical SMILES for 4-O-[4-[4-[10-methoxy-5,5-bis(4-methoxyphenyl)-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),16,18-nonaen-11-yl]piperazin-1-yl]phenyl] 1-O-[4-(4-pentylcyclohexyl)phenyl] cyclohexane-1,4-dicarboxylate is CCCCCC1CCC(c2ccc(OC(=O)C3CCC(C(=O)Oc4ccc(N5CCN(c6cc7c8c(c9c(c7cc6OC)OC(c6ccc(OC)cc6)(c6ccc(OC)cc6)C=C9)C(C)(C)c6c-8cc(C(F)(F)F)cc6C(F)(F)F)CC5)cc4)CC3)cc2)CC1.
What is the InChIKey of 4-O-[4-[4-[10-methoxy-5,5-bis(4-methoxyphenyl)-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),16,18-nonaen-11-yl]piperazin-1-yl]phenyl] 1-O-[4-(4-pentylcyclohexyl)phenyl] cyclohexane-1,4-dicarboxylate?
The InChIKey is UABNCRNXPGRDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H76F6N2O8/c1-7-8-9-10-45-11-13-46(14-12-45)47-19-27-56(28-20-47)88-69(83)48-15-17-49(18-16-48)70(84)89-57-33-25-53(26-34-57)81-37-39-82(40-38-81)63-43-59-60(44-64(63)87-6)68-58(67-65(59)61-41-52(73(75,76)77)42-62(74(78,79)80)66(61)71(67,2)3)35-36-72(90-68,50-21-29-54(85-4)30-22-50)51-23-31-55(86-5)32-24-51/h19-36,41-46,48-49H,7-18,37-40H2,1-6H3.
What are the key properties of 4-O-[4-[4-[10-methoxy-5,5-bis(4-methoxyphenyl)-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),16,18-nonaen-11-yl]piperazin-1-yl]phenyl] 1-O-[4-(4-pentylcyclohexyl)phenyl] cyclohexane-1,4-dicarboxylate?
4-O-[4-[4-[10-methoxy-5,5-bis(4-methoxyphenyl)-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),16,18-nonaen-11-yl]piperazin-1-yl]phenyl] 1-O-[4-(4-pentylcyclohexyl)phenyl] cyclohexane-1,4-dicarboxylate has a molecular weight of 1235.42 g/mol, XLogP of 18.06, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[4-[4-[10-methoxy-5,5-bis(4-methoxyphenyl)-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),16,18-nonaen-11-yl]piperazin-1-yl]phenyl] 1-O-[4-(4-pentylcyclohexyl)phenyl] cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 58300735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).