methyl (6R,9Z,12R)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,9,14,16-hexaene-17-carboxylate

C26H23F6N3O5 — CID 162772852

IUPACmethyl (6R,9Z,12R)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,9,14,16-hexaene-17-carboxylate
SMILESCOC(=O)c1cc(C(F)(F)F)c2nc1-c1nnc(o1)[C@@](OCc1ccccc1)(C(F)(F)F)CC/C=C\C[C@@H](C)O2
InChIInChI=1S/C26H23F6N3O5/c1-15-9-5-4-8-12-24(26(30,31)32,38-14-16-10-6-3-7-11-16)23-35-34-21(40-23)19-17(22(36)37-2)13-18(25(27,28)29)20(33-19)39-15/h3-7,10-11,13,15H,8-9,12,14H2,1-2H3/b5-4-/t15-,24-/m1/s1
InChIKeyBEABTRBKXVTDFM-OAPZGJQLSA-N
MW571.47 g/mol
LogP6.42
Rot. Bonds4

About methyl (6R,9Z,12R)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,9,14,16-hexaene-17-carboxylate

methyl (6R,9Z,12R)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,9,14,16-hexaene-17-carboxylate (PubChem CID 162772852) has the molecular formula C26H23F6N3O5 and a molecular weight of 571.47 g/mol. Its IUPAC name is methyl (6R,9Z,12R)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,9,14,16-hexaene-17-carboxylate.

Molecular Properties

Compound Namemethyl (6R,9Z,12R)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,9,14,16-hexaene-17-carboxylate
PubChem CID162772852
Molecular FormulaC26H23F6N3O5
Molecular Weight571.47 g/mol
Exact Mass571.15
IUPAC Namemethyl (6R,9Z,12R)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,9,14,16-hexaene-17-carboxylate
SMILESCOC(=O)c1cc(C(F)(F)F)c2nc1-c1nnc(o1)[C@@](OCc1ccccc1)(C(F)(F)F)CC/C=C\C[C@@H](C)O2
InChIInChI=1S/C26H23F6N3O5/c1-15-9-5-4-8-12-24(26(30,31)32,38-14-16-10-6-3-7-11-16)23-35-34-21(40-23)19-17(22(36)37-2)13-18(25(27,28)29)20(33-19)39-15/h3-7,10-11,13,15H,8-9,12,14H2,1-2H3/b5-4-/t15-,24-/m1/s1
InChIKeyBEABTRBKXVTDFM-OAPZGJQLSA-N
XLogP6.42
TPSA96.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.47
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (6R,9Z,12R)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,9,14,16-hexaene-17-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (6R,9Z,12R)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,9,14,16-hexaene-17-carboxylate?
The IUPAC name of methyl (6R,9Z,12R)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,9,14,16-hexaene-17-carboxylate (CID 162772852) is methyl (6R,9Z,12R)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,9,14,16-hexaene-17-carboxylate.
What is the SMILES notation for methyl (6R,9Z,12R)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,9,14,16-hexaene-17-carboxylate?
The canonical SMILES for methyl (6R,9Z,12R)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,9,14,16-hexaene-17-carboxylate is COC(=O)c1cc(C(F)(F)F)c2nc1-c1nnc(o1)[C@@](OCc1ccccc1)(C(F)(F)F)CC/C=C\C[C@@H](C)O2.
What is the InChIKey of methyl (6R,9Z,12R)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,9,14,16-hexaene-17-carboxylate?
The InChIKey is BEABTRBKXVTDFM-OAPZGJQLSA-N. The full InChI is InChI=1S/C26H23F6N3O5/c1-15-9-5-4-8-12-24(26(30,31)32,38-14-16-10-6-3-7-11-16)23-35-34-21(40-23)19-17(22(36)37-2)13-18(25(27,28)29)20(33-19)39-15/h3-7,10-11,13,15H,8-9,12,14H2,1-2H3/b5-4-/t15-,24-/m1/s1.
What are the key properties of methyl (6R,9Z,12R)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,9,14,16-hexaene-17-carboxylate?
methyl (6R,9Z,12R)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,9,14,16-hexaene-17-carboxylate has a molecular weight of 571.47 g/mol, XLogP of 6.42, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R,9Z,12R)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,9,14,16-hexaene-17-carboxylate is sourced from PubChem (CID 162772852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).