4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-4-[(2,2,2-trifluoroethylamino)methyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile

C27H24F3N3O4 — CID 129138912

IUPAC4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-4-[(2,2,2-trifluoroethylamino)methyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
SMILESCOc1cncc2c1[C@]1(O)[C@H](O)[C@H](CNCC(F)(F)F)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2
InChIInChI=1S/C27H24F3N3O4/c1-36-20-13-32-14-21-23(20)26(35)24(34)19(12-33-15-25(28,29)30)22(17-5-3-2-4-6-17)27(26,37-21)18-9-7-16(11-31)8-10-18/h2-10,13-14,19,22,24,33-35H,12,15H2,1H3/t19-,22-,24-,26+,27+/m1/s1
InChIKeyXFJVBBHRRFVSJQ-IVMYZHNFSA-N
MW511.50 g/mol
LogP3.36
Rot. Bonds6

About 4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-4-[(2,2,2-trifluoroethylamino)methyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile

4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-4-[(2,2,2-trifluoroethylamino)methyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile (PubChem CID 129138912) has the molecular formula C27H24F3N3O4 and a molecular weight of 511.50 g/mol. Its IUPAC name is 4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-4-[(2,2,2-trifluoroethylamino)methyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-4-[(2,2,2-trifluoroethylamino)methyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
PubChem CID129138912
Molecular FormulaC27H24F3N3O4
Molecular Weight511.50 g/mol
Exact Mass511.17
IUPAC Name4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-4-[(2,2,2-trifluoroethylamino)methyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
SMILESCOc1cncc2c1[C@]1(O)[C@H](O)[C@H](CNCC(F)(F)F)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2
InChIInChI=1S/C27H24F3N3O4/c1-36-20-13-32-14-21-23(20)26(35)24(34)19(12-33-15-25(28,29)30)22(17-5-3-2-4-6-17)27(26,37-21)18-9-7-16(11-31)8-10-18/h2-10,13-14,19,22,24,33-35H,12,15H2,1H3/t19-,22-,24-,26+,27+/m1/s1
InChIKeyXFJVBBHRRFVSJQ-IVMYZHNFSA-N
XLogP3.36
TPSA107.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.50
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-4-[(2,2,2-trifluoroethylamino)methyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-4-[(2,2,2-trifluoroethylamino)methyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile?
The IUPAC name of 4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-4-[(2,2,2-trifluoroethylamino)methyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile (CID 129138912) is 4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-4-[(2,2,2-trifluoroethylamino)methyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile.
What is the SMILES notation for 4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-4-[(2,2,2-trifluoroethylamino)methyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile?
The canonical SMILES for 4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-4-[(2,2,2-trifluoroethylamino)methyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile is COc1cncc2c1[C@]1(O)[C@H](O)[C@H](CNCC(F)(F)F)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2.
What is the InChIKey of 4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-4-[(2,2,2-trifluoroethylamino)methyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile?
The InChIKey is XFJVBBHRRFVSJQ-IVMYZHNFSA-N. The full InChI is InChI=1S/C27H24F3N3O4/c1-36-20-13-32-14-21-23(20)26(35)24(34)19(12-33-15-25(28,29)30)22(17-5-3-2-4-6-17)27(26,37-21)18-9-7-16(11-31)8-10-18/h2-10,13-14,19,22,24,33-35H,12,15H2,1H3/t19-,22-,24-,26+,27+/m1/s1.
What are the key properties of 4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-4-[(2,2,2-trifluoroethylamino)methyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile?
4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-4-[(2,2,2-trifluoroethylamino)methyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile has a molecular weight of 511.50 g/mol, XLogP of 3.36, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-4-[(2,2,2-trifluoroethylamino)methyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile is sourced from PubChem (CID 129138912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).