4-[(2S,3R,4S,5S)-2,3-dihydroxy-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-trien-6-yl]benzonitrile

C28H26F3N3O4 — CID 146426751

IUPAC4-[(2S,3R,4S,5S)-2,3-dihydroxy-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-trien-6-yl]benzonitrile
SMILESCOc1cncc2c1[C@]1(O)[C@H](O)[C@H](CN(C)CC(F)(F)F)[C@@H](c3ccccc3)C1(c1ccc(C#N)cc1)O2
InChIInChI=1S/C28H26F3N3O4/c1-34(16-26(29,30)31)15-20-23(18-6-4-3-5-7-18)28(19-10-8-17(12-32)9-11-19)27(36,25(20)35)24-21(37-2)13-33-14-22(24)38-28/h3-11,13-14,20,23,25,35-36H,15-16H2,1-2H3/t20-,23-,25-,27+,28?/m1/s1
InChIKeyZDVUSNYFJVLRDI-NTNKIRFRSA-N
MW525.53 g/mol
LogP3.71
Rot. Bonds6

About 4-[(2S,3R,4S,5S)-2,3-dihydroxy-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-trien-6-yl]benzonitrile

4-[(2S,3R,4S,5S)-2,3-dihydroxy-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-trien-6-yl]benzonitrile (PubChem CID 146426751) has the molecular formula C28H26F3N3O4 and a molecular weight of 525.53 g/mol. Its IUPAC name is 4-[(2S,3R,4S,5S)-2,3-dihydroxy-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-trien-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[(2S,3R,4S,5S)-2,3-dihydroxy-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-trien-6-yl]benzonitrile
PubChem CID146426751
Molecular FormulaC28H26F3N3O4
Molecular Weight525.53 g/mol
Exact Mass525.19
IUPAC Name4-[(2S,3R,4S,5S)-2,3-dihydroxy-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-trien-6-yl]benzonitrile
SMILESCOc1cncc2c1[C@]1(O)[C@H](O)[C@H](CN(C)CC(F)(F)F)[C@@H](c3ccccc3)C1(c1ccc(C#N)cc1)O2
InChIInChI=1S/C28H26F3N3O4/c1-34(16-26(29,30)31)15-20-23(18-6-4-3-5-7-18)28(19-10-8-17(12-32)9-11-19)27(36,25(20)35)24-21(37-2)13-33-14-22(24)38-28/h3-11,13-14,20,23,25,35-36H,15-16H2,1-2H3/t20-,23-,25-,27+,28?/m1/s1
InChIKeyZDVUSNYFJVLRDI-NTNKIRFRSA-N
XLogP3.71
TPSA98.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.53
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[(2S,3R,4S,5S)-2,3-dihydroxy-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-trien-6-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R,4S,5S)-2,3-dihydroxy-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-trien-6-yl]benzonitrile?
The IUPAC name of 4-[(2S,3R,4S,5S)-2,3-dihydroxy-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-trien-6-yl]benzonitrile (CID 146426751) is 4-[(2S,3R,4S,5S)-2,3-dihydroxy-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-trien-6-yl]benzonitrile.
What is the SMILES notation for 4-[(2S,3R,4S,5S)-2,3-dihydroxy-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-trien-6-yl]benzonitrile?
The canonical SMILES for 4-[(2S,3R,4S,5S)-2,3-dihydroxy-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-trien-6-yl]benzonitrile is COc1cncc2c1[C@]1(O)[C@H](O)[C@H](CN(C)CC(F)(F)F)[C@@H](c3ccccc3)C1(c1ccc(C#N)cc1)O2.
What is the InChIKey of 4-[(2S,3R,4S,5S)-2,3-dihydroxy-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-trien-6-yl]benzonitrile?
The InChIKey is ZDVUSNYFJVLRDI-NTNKIRFRSA-N. The full InChI is InChI=1S/C28H26F3N3O4/c1-34(16-26(29,30)31)15-20-23(18-6-4-3-5-7-18)28(19-10-8-17(12-32)9-11-19)27(36,25(20)35)24-21(37-2)13-33-14-22(24)38-28/h3-11,13-14,20,23,25,35-36H,15-16H2,1-2H3/t20-,23-,25-,27+,28?/m1/s1.
What are the key properties of 4-[(2S,3R,4S,5S)-2,3-dihydroxy-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-trien-6-yl]benzonitrile?
4-[(2S,3R,4S,5S)-2,3-dihydroxy-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-trien-6-yl]benzonitrile has a molecular weight of 525.53 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3R,4S,5S)-2,3-dihydroxy-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-trien-6-yl]benzonitrile is sourced from PubChem (CID 146426751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).