4-[4-[10-methoxy-21,21-dimethyl-5-(4-methylphenyl)-11-piperidin-1-yl-18-[2-(trifluoromethyl)phenyl]-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-5-yl]phenyl]morpholine

C52H49F3N2O3 — CID 122576991

About 4-[4-[10-methoxy-21,21-dimethyl-5-(4-methylphenyl)-11-piperidin-1-yl-18-[2-(trifluoromethyl)phenyl]-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-5-yl]phenyl]morpholine

4-[4-[10-methoxy-21,21-dimethyl-5-(4-methylphenyl)-11-piperidin-1-yl-18-[2-(trifluoromethyl)phenyl]-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-5-yl]phenyl]morpholine (PubChem CID 122576991) has the molecular formula C52H49F3N2O3 and a molecular weight of 806.97 g/mol. Its IUPAC name is 4-[4-[10-methoxy-21,21-dimethyl-5-(4-methylphenyl)-11-piperidin-1-yl-18-[2-(trifluoromethyl)phenyl]-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-5-yl]phenyl]morpholine.

Molecular Properties

• Compound Name: 4-[4-[10-methoxy-21,21-dimethyl-5-(4-methylphenyl)-11-piperidin-1-yl-18-[2-(trifluoromethyl)phenyl]-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-5-yl]phenyl]morpholine
• PubChem CID: 122576991
• Molecular Formula: C52H49F3N2O3
• Molecular Weight: 806.97 g/mol
• Exact Mass: 806.37
• IUPAC Name: 4-[4-[10-methoxy-21,21-dimethyl-5-(4-methylphenyl)-11-piperidin-1-yl-18-[2-(trifluoromethyl)phenyl]-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-5-yl]phenyl]morpholine
• SMILES: COc1cc2c3c(c4c(c2cc1N1CCCCC1)-c1ccc(-c2ccccc2C(F)(F)F)cc1C4(C)C)C=CC(c1ccc(C)cc1)(c1ccc(N2CCOCC2)cc1)O3
• InChI: InChI=1S/C52H49F3N2O3/c1-33-12-15-35(16-13-33)51(36-17-19-37(20-18-36)56-26-28-59-29-27-56)23-22-40-48-47(41-31-45(57-24-8-5-9-25-57)46(58-4)32-42(41)49(40)60-51)39-21-14-34(30-44(39)50(48,2)3)38-10-6-7-11-43(38)52(53,54)55/h6-7,10-23,30-32H,5,8-9,24-29H2,1-4H3
• InChIKey: ILZOFLSNNIPICP-UHFFFAOYSA-N
• XLogP: 12.33
• TPSA: 34.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.97
LogP ≤ 5	12.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[10-methoxy-21,21-dimethyl-5-(4-methylphenyl)-11-piperidin-1-yl-18-[2-(trifluoromethyl)phenyl]-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-5-yl]phenyl]morpholine?

The IUPAC name of 4-[4-[10-methoxy-21,21-dimethyl-5-(4-methylphenyl)-11-piperidin-1-yl-18-[2-(trifluoromethyl)phenyl]-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-5-yl]phenyl]morpholine (CID 122576991) is 4-[4-[10-methoxy-21,21-dimethyl-5-(4-methylphenyl)-11-piperidin-1-yl-18-[2-(trifluoromethyl)phenyl]-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-5-yl]phenyl]morpholine.

What is the SMILES notation for 4-[4-[10-methoxy-21,21-dimethyl-5-(4-methylphenyl)-11-piperidin-1-yl-18-[2-(trifluoromethyl)phenyl]-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-5-yl]phenyl]morpholine?

The canonical SMILES for 4-[4-[10-methoxy-21,21-dimethyl-5-(4-methylphenyl)-11-piperidin-1-yl-18-[2-(trifluoromethyl)phenyl]-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-5-yl]phenyl]morpholine is COc1cc2c3c(c4c(c2cc1N1CCCCC1)-c1ccc(-c2ccccc2C(F)(F)F)cc1C4(C)C)C=CC(c1ccc(C)cc1)(c1ccc(N2CCOCC2)cc1)O3.

What is the InChIKey of 4-[4-[10-methoxy-21,21-dimethyl-5-(4-methylphenyl)-11-piperidin-1-yl-18-[2-(trifluoromethyl)phenyl]-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-5-yl]phenyl]morpholine?

The InChIKey is ILZOFLSNNIPICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H49F3N2O3/c1-33-12-15-35(16-13-33)51(36-17-19-37(20-18-36)56-26-28-59-29-27-56)23-22-40-48-47(41-31-45(57-24-8-5-9-25-57)46(58-4)32-42(41)49(40)60-51)39-21-14-34(30-44(39)50(48,2)3)38-10-6-7-11-43(38)52(53,54)55/h6-7,10-23,30-32H,5,8-9,24-29H2,1-4H3.

What are the key properties of 4-[4-[10-methoxy-21,21-dimethyl-5-(4-methylphenyl)-11-piperidin-1-yl-18-[2-(trifluoromethyl)phenyl]-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-5-yl]phenyl]morpholine?

4-[4-[10-methoxy-21,21-dimethyl-5-(4-methylphenyl)-11-piperidin-1-yl-18-[2-(trifluoromethyl)phenyl]-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-5-yl]phenyl]morpholine has a molecular weight of 806.97 g/mol, XLogP of 12.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[10-methoxy-21,21-dimethyl-5-(4-methylphenyl)-11-piperidin-1-yl-18-[2-(trifluoromethyl)phenyl]-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-5-yl]phenyl]morpholine is sourced from PubChem (CID 122576991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).