(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol

C27H26BrF3N2O4 — CID 129138895

IUPAC(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol
SMILESCOc1cncc2c1[C@]1(O)[C@H](O)[C@H](CN(C)CC(F)(F)F)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2
InChIInChI=1S/C27H26BrF3N2O4/c1-33(15-25(29,30)31)14-19-22(16-6-4-3-5-7-16)27(17-8-10-18(28)11-9-17)26(35,24(19)34)23-20(36-2)12-32-13-21(23)37-27/h3-13,19,22,24,34-35H,14-15H2,1-2H3/t19-,22-,24-,26+,27+/m1/s1
InChIKeyCRQYIEUQKRKHLM-IVMYZHNFSA-N
MW579.41 g/mol
LogP4.60
Rot. Bonds6

About (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol

(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol (PubChem CID 129138895) has the molecular formula C27H26BrF3N2O4 and a molecular weight of 579.41 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol
PubChem CID129138895
Molecular FormulaC27H26BrF3N2O4
Molecular Weight579.41 g/mol
Exact Mass578.10
IUPAC Name(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol
SMILESCOc1cncc2c1[C@]1(O)[C@H](O)[C@H](CN(C)CC(F)(F)F)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2
InChIInChI=1S/C27H26BrF3N2O4/c1-33(15-25(29,30)31)14-19-22(16-6-4-3-5-7-16)27(17-8-10-18(28)11-9-17)26(35,24(19)34)23-20(36-2)12-32-13-21(23)37-27/h3-13,19,22,24,34-35H,14-15H2,1-2H3/t19-,22-,24-,26+,27+/m1/s1
InChIKeyCRQYIEUQKRKHLM-IVMYZHNFSA-N
XLogP4.60
TPSA75.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.41
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol?
The IUPAC name of (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol (CID 129138895) is (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol?
The canonical SMILES for (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol is COc1cncc2c1[C@]1(O)[C@H](O)[C@H](CN(C)CC(F)(F)F)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2.
What is the InChIKey of (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol?
The InChIKey is CRQYIEUQKRKHLM-IVMYZHNFSA-N. The full InChI is InChI=1S/C27H26BrF3N2O4/c1-33(15-25(29,30)31)14-19-22(16-6-4-3-5-7-16)27(17-8-10-18(28)11-9-17)26(35,24(19)34)23-20(36-2)12-32-13-21(23)37-27/h3-13,19,22,24,34-35H,14-15H2,1-2H3/t19-,22-,24-,26+,27+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol?
(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol has a molecular weight of 579.41 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol is sourced from PubChem (CID 129138895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).