4-[10-methoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-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]phenol

C51H47F3N2O4 — CID 122579386

About 4-[10-methoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-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]phenol

4-[10-methoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-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]phenol (PubChem CID 122579386) has the molecular formula C51H47F3N2O4 and a molecular weight of 808.94 g/mol. Its IUPAC name is 4-[10-methoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-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]phenol.

Molecular Properties

• Compound Name: 4-[10-methoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-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]phenol
• PubChem CID: 122579386
• Molecular Formula: C51H47F3N2O4
• Molecular Weight: 808.94 g/mol
• Exact Mass: 808.35
• IUPAC Name: 4-[10-methoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-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]phenol
• SMILES: COc1cc2c3c(c4c(c2cc1N1CCCCC1)-c1ccc(-c2ccccc2C(F)(F)F)cc1C4(C)C)C=CC(c1ccc(O)cc1)(c1ccc(N2CCOCC2)cc1)O3
• InChI: InChI=1S/C51H47F3N2O4/c1-49(2)43-29-32(37-9-5-6-10-42(37)51(52,53)54)11-20-38(43)46-40-30-44(56-23-7-4-8-24-56)45(58-3)31-41(40)48-39(47(46)49)21-22-50(60-48,34-14-18-36(57)19-15-34)33-12-16-35(17-13-33)55-25-27-59-28-26-55/h5-6,9-22,29-31,57H,4,7-8,23-28H2,1-3H3
• InChIKey: UHPLZMWZIOVGHY-UHFFFAOYSA-N
• XLogP: 11.72
• TPSA: 54.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.94
LogP ≤ 5	11.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[10-methoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-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]phenol?

The IUPAC name of 4-[10-methoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-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]phenol (CID 122579386) is 4-[10-methoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-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]phenol.

What is the SMILES notation for 4-[10-methoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-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]phenol?

The canonical SMILES for 4-[10-methoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-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]phenol is COc1cc2c3c(c4c(c2cc1N1CCCCC1)-c1ccc(-c2ccccc2C(F)(F)F)cc1C4(C)C)C=CC(c1ccc(O)cc1)(c1ccc(N2CCOCC2)cc1)O3.

What is the InChIKey of 4-[10-methoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-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]phenol?

The InChIKey is UHPLZMWZIOVGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H47F3N2O4/c1-49(2)43-29-32(37-9-5-6-10-42(37)51(52,53)54)11-20-38(43)46-40-30-44(56-23-7-4-8-24-56)45(58-3)31-41(40)48-39(47(46)49)21-22-50(60-48,34-14-18-36(57)19-15-34)33-12-16-35(17-13-33)55-25-27-59-28-26-55/h5-6,9-22,29-31,57H,4,7-8,23-28H2,1-3H3.

What are the key properties of 4-[10-methoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-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]phenol?

4-[10-methoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-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]phenol has a molecular weight of 808.94 g/mol, XLogP of 11.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[10-methoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-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]phenol is sourced from PubChem (CID 122579386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).