methyl 9-phenyl-5-(2,2,2-trifluoroethoxy)-11,18-dioxa-2,4,6,8,24-pentazatricyclo[17.3.1.13,7]tetracosa-1(23),3(24),4,6,19,21-hexaene-20-carboxylate

C27H30F3N5O5 — CID 67475698

About methyl 9-phenyl-5-(2,2,2-trifluoroethoxy)-11,18-dioxa-2,4,6,8,24-pentazatricyclo[17.3.1.13,7]tetracosa-1(23),3(24),4,6,19,21-hexaene-20-carboxylate

methyl 9-phenyl-5-(2,2,2-trifluoroethoxy)-11,18-dioxa-2,4,6,8,24-pentazatricyclo[17.3.1.13,7]tetracosa-1(23),3(24),4,6,19,21-hexaene-20-carboxylate (PubChem CID 67475698) has the molecular formula C27H30F3N5O5 and a molecular weight of 561.56 g/mol. Its IUPAC name is methyl 9-phenyl-5-(2,2,2-trifluoroethoxy)-11,18-dioxa-2,4,6,8,24-pentazatricyclo[17.3.1.13,7]tetracosa-1(23),3(24),4,6,19,21-hexaene-20-carboxylate.

Molecular Properties

• Compound Name: methyl 9-phenyl-5-(2,2,2-trifluoroethoxy)-11,18-dioxa-2,4,6,8,24-pentazatricyclo[17.3.1.13,7]tetracosa-1(23),3(24),4,6,19,21-hexaene-20-carboxylate
• PubChem CID: 67475698
• Molecular Formula: C27H30F3N5O5
• Molecular Weight: 561.56 g/mol
• Exact Mass: 561.22
• IUPAC Name: methyl 9-phenyl-5-(2,2,2-trifluoroethoxy)-11,18-dioxa-2,4,6,8,24-pentazatricyclo[17.3.1.13,7]tetracosa-1(23),3(24),4,6,19,21-hexaene-20-carboxylate
• SMILES: COC(=O)c1ccc2cc1OCCCCCCOCC(c1ccccc1)Nc1nc(nc(OCC(F)(F)F)n1)N2
• InChI: InChI=1S/C27H30F3N5O5/c1-37-23(36)20-12-11-19-15-22(20)39-14-8-3-2-7-13-38-16-21(18-9-5-4-6-10-18)32-25-33-24(31-19)34-26(35-25)40-17-27(28,29)30/h4-6,9-12,15,21H,2-3,7-8,13-14,16-17H2,1H3,(H2,31,32,33,34,35)
• InChIKey: CPNGOTHNOJJMOS-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 116.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.56
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 9-phenyl-5-(2,2,2-trifluoroethoxy)-11,18-dioxa-2,4,6,8,24-pentazatricyclo[17.3.1.13,7]tetracosa-1(23),3(24),4,6,19,21-hexaene-20-carboxylate?

The IUPAC name of methyl 9-phenyl-5-(2,2,2-trifluoroethoxy)-11,18-dioxa-2,4,6,8,24-pentazatricyclo[17.3.1.13,7]tetracosa-1(23),3(24),4,6,19,21-hexaene-20-carboxylate (CID 67475698) is methyl 9-phenyl-5-(2,2,2-trifluoroethoxy)-11,18-dioxa-2,4,6,8,24-pentazatricyclo[17.3.1.13,7]tetracosa-1(23),3(24),4,6,19,21-hexaene-20-carboxylate.

What is the SMILES notation for methyl 9-phenyl-5-(2,2,2-trifluoroethoxy)-11,18-dioxa-2,4,6,8,24-pentazatricyclo[17.3.1.13,7]tetracosa-1(23),3(24),4,6,19,21-hexaene-20-carboxylate?

The canonical SMILES for methyl 9-phenyl-5-(2,2,2-trifluoroethoxy)-11,18-dioxa-2,4,6,8,24-pentazatricyclo[17.3.1.13,7]tetracosa-1(23),3(24),4,6,19,21-hexaene-20-carboxylate is COC(=O)c1ccc2cc1OCCCCCCOCC(c1ccccc1)Nc1nc(nc(OCC(F)(F)F)n1)N2.

What is the InChIKey of methyl 9-phenyl-5-(2,2,2-trifluoroethoxy)-11,18-dioxa-2,4,6,8,24-pentazatricyclo[17.3.1.13,7]tetracosa-1(23),3(24),4,6,19,21-hexaene-20-carboxylate?

The InChIKey is CPNGOTHNOJJMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N5O5/c1-37-23(36)20-12-11-19-15-22(20)39-14-8-3-2-7-13-38-16-21(18-9-5-4-6-10-18)32-25-33-24(31-19)34-26(35-25)40-17-27(28,29)30/h4-6,9-12,15,21H,2-3,7-8,13-14,16-17H2,1H3,(H2,31,32,33,34,35).

What are the key properties of methyl 9-phenyl-5-(2,2,2-trifluoroethoxy)-11,18-dioxa-2,4,6,8,24-pentazatricyclo[17.3.1.13,7]tetracosa-1(23),3(24),4,6,19,21-hexaene-20-carboxylate?

methyl 9-phenyl-5-(2,2,2-trifluoroethoxy)-11,18-dioxa-2,4,6,8,24-pentazatricyclo[17.3.1.13,7]tetracosa-1(23),3(24),4,6,19,21-hexaene-20-carboxylate has a molecular weight of 561.56 g/mol, XLogP of 5.47, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 9-phenyl-5-(2,2,2-trifluoroethoxy)-11,18-dioxa-2,4,6,8,24-pentazatricyclo[17.3.1.13,7]tetracosa-1(23),3(24),4,6,19,21-hexaene-20-carboxylate is sourced from PubChem (CID 67475698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).