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

C26H22BrF3N2O5 — CID 129139179

IUPAC(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-N-(2,2,2-trifluoroethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide
SMILESCOc1cncc2c1[C@]1(O)[C@H](O)[C@H](C(=O)NCC(F)(F)F)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2
InChIInChI=1S/C26H22BrF3N2O5/c1-36-17-11-31-12-18-21(17)25(35)22(33)19(23(34)32-13-24(28,29)30)20(14-5-3-2-4-6-14)26(25,37-18)15-7-9-16(27)10-8-15/h2-12,19-20,22,33,35H,13H2,1H3,(H,32,34)/t19-,20-,22-,25+,26+/m1/s1
InChIKeyZRYGVDXVESVLDP-YHVMUTAASA-N
MW579.37 g/mol
LogP3.78
Rot. Bonds5

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

(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-N-(2,2,2-trifluoroethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide (PubChem CID 129139179) has the molecular formula C26H22BrF3N2O5 and a molecular weight of 579.37 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-N-(2,2,2-trifluoroethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-N-(2,2,2-trifluoroethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide
PubChem CID129139179
Molecular FormulaC26H22BrF3N2O5
Molecular Weight579.37 g/mol
Exact Mass578.07
IUPAC Name(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-N-(2,2,2-trifluoroethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide
SMILESCOc1cncc2c1[C@]1(O)[C@H](O)[C@H](C(=O)NCC(F)(F)F)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2
InChIInChI=1S/C26H22BrF3N2O5/c1-36-17-11-31-12-18-21(17)25(35)22(33)19(23(34)32-13-24(28,29)30)20(14-5-3-2-4-6-14)26(25,37-18)15-7-9-16(27)10-8-15/h2-12,19-20,22,33,35H,13H2,1H3,(H,32,34)/t19-,20-,22-,25+,26+/m1/s1
InChIKeyZRYGVDXVESVLDP-YHVMUTAASA-N
XLogP3.78
TPSA100.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.37
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-N-(2,2,2-trifluoroethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide?
The IUPAC name of (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-N-(2,2,2-trifluoroethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide (CID 129139179) is (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-N-(2,2,2-trifluoroethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide.
What is the SMILES notation for (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-N-(2,2,2-trifluoroethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide?
The canonical SMILES for (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-N-(2,2,2-trifluoroethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide is COc1cncc2c1[C@]1(O)[C@H](O)[C@H](C(=O)NCC(F)(F)F)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2.
What is the InChIKey of (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-N-(2,2,2-trifluoroethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide?
The InChIKey is ZRYGVDXVESVLDP-YHVMUTAASA-N. The full InChI is InChI=1S/C26H22BrF3N2O5/c1-36-17-11-31-12-18-21(17)25(35)22(33)19(23(34)32-13-24(28,29)30)20(14-5-3-2-4-6-14)26(25,37-18)15-7-9-16(27)10-8-15/h2-12,19-20,22,33,35H,13H2,1H3,(H,32,34)/t19-,20-,22-,25+,26+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-N-(2,2,2-trifluoroethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide?
(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-N-(2,2,2-trifluoroethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide has a molecular weight of 579.37 g/mol, XLogP of 3.78, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-N-(2,2,2-trifluoroethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide is sourced from PubChem (CID 129139179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).