[(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-hexaen-17-yl]methanol

C25H23F6N3O4 — CID 162772874

IUPAC[(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-hexaen-17-yl]methanol
SMILESC[C@@H]1C/C=C\CC[C@](OCc2ccccc2)(C(F)(F)F)c2nnc(o2)-c2nc(c(C(F)(F)F)cc2CO)O1
InChIInChI=1S/C25H23F6N3O4/c1-15-8-4-3-7-11-23(25(29,30)31,36-14-16-9-5-2-6-10-16)22-34-33-21(38-22)19-17(13-35)12-18(24(26,27)28)20(32-19)37-15/h2-6,9-10,12,15,35H,7-8,11,13-14H2,1H3/b4-3-/t15-,23-/m1/s1
InChIKeyDWDJXGNVNSEEHH-JSWITMAVSA-N
MW543.46 g/mol
LogP6.12
Rot. Bonds4

About [(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-hexaen-17-yl]methanol

[(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-hexaen-17-yl]methanol (PubChem CID 162772874) has the molecular formula C25H23F6N3O4 and a molecular weight of 543.46 g/mol. Its IUPAC name is [(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-hexaen-17-yl]methanol.

Molecular Properties

Compound Name[(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-hexaen-17-yl]methanol
PubChem CID162772874
Molecular FormulaC25H23F6N3O4
Molecular Weight543.46 g/mol
Exact Mass543.16
IUPAC Name[(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-hexaen-17-yl]methanol
SMILESC[C@@H]1C/C=C\CC[C@](OCc2ccccc2)(C(F)(F)F)c2nnc(o2)-c2nc(c(C(F)(F)F)cc2CO)O1
InChIInChI=1S/C25H23F6N3O4/c1-15-8-4-3-7-11-23(25(29,30)31,36-14-16-9-5-2-6-10-16)22-34-33-21(38-22)19-17(13-35)12-18(24(26,27)28)20(32-19)37-15/h2-6,9-10,12,15,35H,7-8,11,13-14H2,1H3/b4-3-/t15-,23-/m1/s1
InChIKeyDWDJXGNVNSEEHH-JSWITMAVSA-N
XLogP6.12
TPSA90.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.46
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(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-hexaen-17-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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-hexaen-17-yl]methanol?
The IUPAC name of [(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-hexaen-17-yl]methanol (CID 162772874) is [(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-hexaen-17-yl]methanol.
What is the SMILES notation for [(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-hexaen-17-yl]methanol?
The canonical SMILES for [(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-hexaen-17-yl]methanol is C[C@@H]1C/C=C\CC[C@](OCc2ccccc2)(C(F)(F)F)c2nnc(o2)-c2nc(c(C(F)(F)F)cc2CO)O1.
What is the InChIKey of [(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-hexaen-17-yl]methanol?
The InChIKey is DWDJXGNVNSEEHH-JSWITMAVSA-N. The full InChI is InChI=1S/C25H23F6N3O4/c1-15-8-4-3-7-11-23(25(29,30)31,36-14-16-9-5-2-6-10-16)22-34-33-21(38-22)19-17(13-35)12-18(24(26,27)28)20(32-19)37-15/h2-6,9-10,12,15,35H,7-8,11,13-14H2,1H3/b4-3-/t15-,23-/m1/s1.
What are the key properties of [(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-hexaen-17-yl]methanol?
[(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-hexaen-17-yl]methanol has a molecular weight of 543.46 g/mol, XLogP of 6.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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-hexaen-17-yl]methanol is sourced from PubChem (CID 162772874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).