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

C27H24BrF3N2O5 — CID 129139249

IUPAC(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-N-methyl-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)N(C)CC(F)(F)F)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2
InChIInChI=1S/C27H24BrF3N2O5/c1-33(14-25(29,30)31)24(35)20-21(15-6-4-3-5-7-15)27(16-8-10-17(28)11-9-16)26(36,23(20)34)22-18(37-2)12-32-13-19(22)38-27/h3-13,20-21,23,34,36H,14H2,1-2H3/t20-,21-,23-,26+,27+/m1/s1
InChIKeyDCUJXMYDQTZSLP-WFINZZCUSA-N
MW593.40 g/mol
LogP4.12
Rot. Bonds5

About (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-N-methyl-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-N-methyl-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 129139249) has the molecular formula C27H24BrF3N2O5 and a molecular weight of 593.40 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-N-methyl-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-N-methyl-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 CID129139249
Molecular FormulaC27H24BrF3N2O5
Molecular Weight593.40 g/mol
Exact Mass592.08
IUPAC Name(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-N-methyl-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)N(C)CC(F)(F)F)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2
InChIInChI=1S/C27H24BrF3N2O5/c1-33(14-25(29,30)31)24(35)20-21(15-6-4-3-5-7-15)27(16-8-10-17(28)11-9-16)26(36,23(20)34)22-18(37-2)12-32-13-19(22)38-27/h3-13,20-21,23,34,36H,14H2,1-2H3/t20-,21-,23-,26+,27+/m1/s1
InChIKeyDCUJXMYDQTZSLP-WFINZZCUSA-N
XLogP4.12
TPSA92.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.40
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-N-methyl-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-N-methyl-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-N-methyl-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 129139249) is (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-N-methyl-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-N-methyl-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-N-methyl-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)N(C)CC(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-N-methyl-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 DCUJXMYDQTZSLP-WFINZZCUSA-N. The full InChI is InChI=1S/C27H24BrF3N2O5/c1-33(14-25(29,30)31)24(35)20-21(15-6-4-3-5-7-15)27(16-8-10-17(28)11-9-16)26(36,23(20)34)22-18(37-2)12-32-13-19(22)38-27/h3-13,20-21,23,34,36H,14H2,1-2H3/t20-,21-,23-,26+,27+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-N-methyl-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-N-methyl-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 593.40 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 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-N-methyl-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 129139249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).