methyl (6R,12R)-12,15-dimethyl-6-phenylmethoxy-6-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaene-17-carboxylate

C26H26F3N3O5 — CID 163684230

IUPACmethyl (6R,12R)-12,15-dimethyl-6-phenylmethoxy-6-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaene-17-carboxylate
SMILESCOC(=O)c1cc(C)c2nc1-c1nnc(o1)[C@@](OCc1ccccc1)(C(F)(F)F)CCC=CC[C@@H](C)O2
InChIInChI=1S/C26H26F3N3O5/c1-16-14-19(23(33)34-3)20-22-31-32-24(37-22)25(26(27,28)29,35-15-18-11-7-4-8-12-18)13-9-5-6-10-17(2)36-21(16)30-20/h4-8,11-12,14,17H,9-10,13,15H2,1-3H3/t17-,25-/m1/s1
InChIKeyYPZXUQANPTUKSL-CRICUBBOSA-N
MW517.50 g/mol
LogP5.71
Rot. Bonds4

About methyl (6R,12R)-12,15-dimethyl-6-phenylmethoxy-6-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaene-17-carboxylate

methyl (6R,12R)-12,15-dimethyl-6-phenylmethoxy-6-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaene-17-carboxylate (PubChem CID 163684230) has the molecular formula C26H26F3N3O5 and a molecular weight of 517.50 g/mol. Its IUPAC name is methyl (6R,12R)-12,15-dimethyl-6-phenylmethoxy-6-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaene-17-carboxylate.

Molecular Properties

Compound Namemethyl (6R,12R)-12,15-dimethyl-6-phenylmethoxy-6-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaene-17-carboxylate
PubChem CID163684230
Molecular FormulaC26H26F3N3O5
Molecular Weight517.50 g/mol
Exact Mass517.18
IUPAC Namemethyl (6R,12R)-12,15-dimethyl-6-phenylmethoxy-6-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaene-17-carboxylate
SMILESCOC(=O)c1cc(C)c2nc1-c1nnc(o1)[C@@](OCc1ccccc1)(C(F)(F)F)CCC=CC[C@@H](C)O2
InChIInChI=1S/C26H26F3N3O5/c1-16-14-19(23(33)34-3)20-22-31-32-24(37-22)25(26(27,28)29,35-15-18-11-7-4-8-12-18)13-9-5-6-10-17(2)36-21(16)30-20/h4-8,11-12,14,17H,9-10,13,15H2,1-3H3/t17-,25-/m1/s1
InChIKeyYPZXUQANPTUKSL-CRICUBBOSA-N
XLogP5.71
TPSA96.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.50
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (6R,12R)-12,15-dimethyl-6-phenylmethoxy-6-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaene-17-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (6R,12R)-12,15-dimethyl-6-phenylmethoxy-6-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaene-17-carboxylate?
The IUPAC name of methyl (6R,12R)-12,15-dimethyl-6-phenylmethoxy-6-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaene-17-carboxylate (CID 163684230) is methyl (6R,12R)-12,15-dimethyl-6-phenylmethoxy-6-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaene-17-carboxylate.
What is the SMILES notation for methyl (6R,12R)-12,15-dimethyl-6-phenylmethoxy-6-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaene-17-carboxylate?
The canonical SMILES for methyl (6R,12R)-12,15-dimethyl-6-phenylmethoxy-6-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaene-17-carboxylate is COC(=O)c1cc(C)c2nc1-c1nnc(o1)[C@@](OCc1ccccc1)(C(F)(F)F)CCC=CC[C@@H](C)O2.
What is the InChIKey of methyl (6R,12R)-12,15-dimethyl-6-phenylmethoxy-6-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaene-17-carboxylate?
The InChIKey is YPZXUQANPTUKSL-CRICUBBOSA-N. The full InChI is InChI=1S/C26H26F3N3O5/c1-16-14-19(23(33)34-3)20-22-31-32-24(37-22)25(26(27,28)29,35-15-18-11-7-4-8-12-18)13-9-5-6-10-17(2)36-21(16)30-20/h4-8,11-12,14,17H,9-10,13,15H2,1-3H3/t17-,25-/m1/s1.
What are the key properties of methyl (6R,12R)-12,15-dimethyl-6-phenylmethoxy-6-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaene-17-carboxylate?
methyl (6R,12R)-12,15-dimethyl-6-phenylmethoxy-6-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaene-17-carboxylate has a molecular weight of 517.50 g/mol, XLogP of 5.71, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R,12R)-12,15-dimethyl-6-phenylmethoxy-6-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaene-17-carboxylate is sourced from PubChem (CID 163684230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).