N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-1-(3,4-difluorophenyl)triazole-4-carboxamide;N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide

C63H53F5N8O17 — CID 161468758

IUPACN-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-1-(3,4-difluorophenyl)triazole-4-carboxamide;N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)c3cn(-c5ccc(F)c(F)c5)nn3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC.COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)c3cn(-c5ccc(OC(F)(F)F)cc5)nn3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
InChIInChI=1S/C32H27F3N4O9.C31H26F2N4O8/c1-42-24-8-15(9-25(43-2)29(24)44-3)26-18-10-22-23(47-14-46-22)11-19(18)28(20-13-45-31(41)27(20)26)36-30(40)21-12-39(38-37-21)16-4-6-17(7-5-16)48-32(33,34)35;1-40-24-6-14(7-25(41-2)29(24)42-3)26-16-9-22-23(45-13-44-22)10-17(16)28(18-12-43-31(39)27(18)26)34-30(38)21-11-37(36-35-21)15-4-5-19(32)20(33)8-15/h4-12,20,26-28H,13-14H2,1-3H3,(H,36,40);4-11,18,26-28H,12-13H2,1-3H3,(H,34,38)/t20-,26+,27-,28+;18-,26+,27-,28+/m00/s1
InChIKeyWCUFFQLSQHVQKZ-YQZNUPNZSA-N
MW1289.15 g/mol
LogP8.03
Rot. Bonds15

About N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-1-(3,4-difluorophenyl)triazole-4-carboxamide;N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide

N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-1-(3,4-difluorophenyl)triazole-4-carboxamide;N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide (PubChem CID 161468758) has the molecular formula C63H53F5N8O17 and a molecular weight of 1289.15 g/mol. Its IUPAC name is N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-1-(3,4-difluorophenyl)triazole-4-carboxamide;N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-1-(3,4-difluorophenyl)triazole-4-carboxamide;N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide
PubChem CID161468758
Molecular FormulaC63H53F5N8O17
Molecular Weight1289.15 g/mol
Exact Mass1288.34
IUPAC NameN-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-1-(3,4-difluorophenyl)triazole-4-carboxamide;N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)c3cn(-c5ccc(F)c(F)c5)nn3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC.COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)c3cn(-c5ccc(OC(F)(F)F)cc5)nn3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
InChIInChI=1S/C32H27F3N4O9.C31H26F2N4O8/c1-42-24-8-15(9-25(43-2)29(24)44-3)26-18-10-22-23(47-14-46-22)11-19(18)28(20-13-45-31(41)27(20)26)36-30(40)21-12-39(38-37-21)16-4-6-17(7-5-16)48-32(33,34)35;1-40-24-6-14(7-25(41-2)29(24)42-3)26-16-9-22-23(45-13-44-22)10-17(16)28(18-12-43-31(39)27(18)26)34-30(38)21-11-37(36-35-21)15-4-5-19(32)20(33)8-15/h4-12,20,26-28H,13-14H2,1-3H3,(H,36,40);4-11,18,26-28H,12-13H2,1-3H3,(H,34,38)/t20-,26+,27-,28+;18-,26+,27-,28+/m00/s1
InChIKeyWCUFFQLSQHVQKZ-YQZNUPNZSA-N
XLogP8.03
TPSA273.75 Ų
H-Bond Donors2
H-Bond Acceptors23
Rotatable Bonds15
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001289.15
LogP ≤ 58.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1023

Analyze N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-1-(3,4-difluorophenyl)triazole-4-carboxamide;N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-1-(3,4-difluorophenyl)triazole-4-carboxamide;N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide?
The IUPAC name of N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-1-(3,4-difluorophenyl)triazole-4-carboxamide;N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide (CID 161468758) is N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-1-(3,4-difluorophenyl)triazole-4-carboxamide;N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide.
What is the SMILES notation for N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-1-(3,4-difluorophenyl)triazole-4-carboxamide;N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide?
The canonical SMILES for N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-1-(3,4-difluorophenyl)triazole-4-carboxamide;N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide is COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)c3cn(-c5ccc(F)c(F)c5)nn3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC.COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)c3cn(-c5ccc(OC(F)(F)F)cc5)nn3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC.
What is the InChIKey of N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-1-(3,4-difluorophenyl)triazole-4-carboxamide;N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide?
The InChIKey is WCUFFQLSQHVQKZ-YQZNUPNZSA-N. The full InChI is InChI=1S/C32H27F3N4O9.C31H26F2N4O8/c1-42-24-8-15(9-25(43-2)29(24)44-3)26-18-10-22-23(47-14-46-22)11-19(18)28(20-13-45-31(41)27(20)26)36-30(40)21-12-39(38-37-21)16-4-6-17(7-5-16)48-32(33,34)35;1-40-24-6-14(7-25(41-2)29(24)42-3)26-16-9-22-23(45-13-44-22)10-17(16)28(18-12-43-31(39)27(18)26)34-30(38)21-11-37(36-35-21)15-4-5-19(32)20(33)8-15/h4-12,20,26-28H,13-14H2,1-3H3,(H,36,40);4-11,18,26-28H,12-13H2,1-3H3,(H,34,38)/t20-,26+,27-,28+;18-,26+,27-,28+/m00/s1.
What are the key properties of N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-1-(3,4-difluorophenyl)triazole-4-carboxamide;N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide?
N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-1-(3,4-difluorophenyl)triazole-4-carboxamide;N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide has a molecular weight of 1289.15 g/mol, XLogP of 8.03, 15 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-1-(3,4-difluorophenyl)triazole-4-carboxamide;N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide is sourced from PubChem (CID 161468758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).