[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] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate

C67H72F6N2O6 — CID 58300731

IUPAC[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] 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)c5c-7cc(C(F)(F)F)cc5C(F)(F)F)CC4)cc3)CC2)CC1
InChIInChI=1S/C67H72F6N2O6/c1-7-8-9-10-41-11-13-42(14-12-41)43-15-17-44(18-16-43)63(76)80-51-29-23-48(24-30-51)74-33-35-75(36-34-74)57-39-53-54(40-58(57)79-6)62-52(61-59(53)55-37-47(66(68,69)70)38-56(67(71,72)73)60(55)64(61,2)3)31-32-65(81-62,45-19-25-49(77-4)26-20-45)46-21-27-50(78-5)28-22-46/h19-32,37-44H,7-18,33-36H2,1-6H3
InChIKeyBUNJWLQGFWUXGU-UHFFFAOYSA-N
MW1115.31 g/mol
LogP16.98
Rot. Bonds14

About [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] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate

[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] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 58300731) has the molecular formula C67H72F6N2O6 and a molecular weight of 1115.31 g/mol. Its IUPAC name is [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] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[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] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID58300731
Molecular FormulaC67H72F6N2O6
Molecular Weight1115.31 g/mol
Exact Mass1114.53
IUPAC Name[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] 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)c5c-7cc(C(F)(F)F)cc5C(F)(F)F)CC4)cc3)CC2)CC1
InChIInChI=1S/C67H72F6N2O6/c1-7-8-9-10-41-11-13-42(14-12-41)43-15-17-44(18-16-43)63(76)80-51-29-23-48(24-30-51)74-33-35-75(36-34-74)57-39-53-54(40-58(57)79-6)62-52(61-59(53)55-37-47(66(68,69)70)38-56(67(71,72)73)60(55)64(61,2)3)31-32-65(81-62,45-19-25-49(77-4)26-20-45)46-21-27-50(78-5)28-22-46/h19-32,37-44H,7-18,33-36H2,1-6H3
InChIKeyBUNJWLQGFWUXGU-UHFFFAOYSA-N
XLogP16.98
TPSA69.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001115.31
LogP ≤ 516.98
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-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] 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-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] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of [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] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate (CID 58300731) is [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] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [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] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for [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] 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)c5c-7cc(C(F)(F)F)cc5C(F)(F)F)CC4)cc3)CC2)CC1.
What is the InChIKey of [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] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is BUNJWLQGFWUXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H72F6N2O6/c1-7-8-9-10-41-11-13-42(14-12-41)43-15-17-44(18-16-43)63(76)80-51-29-23-48(24-30-51)74-33-35-75(36-34-74)57-39-53-54(40-58(57)79-6)62-52(61-59(53)55-37-47(66(68,69)70)38-56(67(71,72)73)60(55)64(61,2)3)31-32-65(81-62,45-19-25-49(77-4)26-20-45)46-21-27-50(78-5)28-22-46/h19-32,37-44H,7-18,33-36H2,1-6H3.
What are the key properties of [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] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate?
[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] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 1115.31 g/mol, XLogP of 16.98, 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-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] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 58300731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).