4-[4-[21,21-dimethyl-5-phenyl-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

C45H36F3NO2 — CID 66935313

About 4-[4-[21,21-dimethyl-5-phenyl-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-[21,21-dimethyl-5-phenyl-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 66935313) has the molecular formula C45H36F3NO2 and a molecular weight of 679.78 g/mol. Its IUPAC name is 4-[4-[21,21-dimethyl-5-phenyl-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-[21,21-dimethyl-5-phenyl-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: 66935313
• Molecular Formula: C45H36F3NO2
• Molecular Weight: 679.78 g/mol
• Exact Mass: 679.27
• IUPAC Name: 4-[4-[21,21-dimethyl-5-phenyl-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: CC1(C)c2cc(-c3ccccc3C(F)(F)F)ccc2-c2c1c1c(c3ccccc23)OC(c2ccccc2)(c2ccc(N3CCOCC3)cc2)C=C1
• InChI: InChI=1S/C45H36F3NO2/c1-43(2)39-28-29(33-12-8-9-15-38(33)45(46,47)48)16-21-36(39)40-34-13-6-7-14-35(34)42-37(41(40)43)22-23-44(51-42,30-10-4-3-5-11-30)31-17-19-32(20-18-31)49-24-26-50-27-25-49/h3-23,28H,24-27H2,1-2H3
• InChIKey: UYWIIKPOTVYEFS-UHFFFAOYSA-N
• XLogP: 11.02
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.78
LogP ≤ 5	11.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-[21,21-dimethyl-5-phenyl-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-[21,21-dimethyl-5-phenyl-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 66935313) is 4-[4-[21,21-dimethyl-5-phenyl-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-[21,21-dimethyl-5-phenyl-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-[21,21-dimethyl-5-phenyl-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 CC1(C)c2cc(-c3ccccc3C(F)(F)F)ccc2-c2c1c1c(c3ccccc23)OC(c2ccccc2)(c2ccc(N3CCOCC3)cc2)C=C1.

What is the InChIKey of 4-[4-[21,21-dimethyl-5-phenyl-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 UYWIIKPOTVYEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H36F3NO2/c1-43(2)39-28-29(33-12-8-9-15-38(33)45(46,47)48)16-21-36(39)40-34-13-6-7-14-35(34)42-37(41(40)43)22-23-44(51-42,30-10-4-3-5-11-30)31-17-19-32(20-18-31)49-24-26-50-27-25-49/h3-23,28H,24-27H2,1-2H3.

What are the key properties of 4-[4-[21,21-dimethyl-5-phenyl-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-[21,21-dimethyl-5-phenyl-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 679.78 g/mol, XLogP of 11.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[21,21-dimethyl-5-phenyl-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 66935313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).