methyl 2-[3-[[3-[[2,2-difluoro-6-[[1-(trifluoromethyl)-2-oxabicyclo[2.2.2]octan-4-yl]carbamoyl]-1,3-benzodioxol-5-yl]carbamoyl]-4-methoxy-2-pyridinyl]amino]-1-bicyclo[2.1.1]hexanyl]-1,3-oxazole-4-carboxylate

C34H32F5N5O9 — CID 178008914

About methyl 2-[3-[[3-[[2,2-difluoro-6-[[1-(trifluoromethyl)-2-oxabicyclo[2.2.2]octan-4-yl]carbamoyl]-1,3-benzodioxol-5-yl]carbamoyl]-4-methoxy-2-pyridinyl]amino]-1-bicyclo[2.1.1]hexanyl]-1,3-oxazole-4-carboxylate

methyl 2-[3-[[3-[[2,2-difluoro-6-[[1-(trifluoromethyl)-2-oxabicyclo[2.2.2]octan-4-yl]carbamoyl]-1,3-benzodioxol-5-yl]carbamoyl]-4-methoxy-2-pyridinyl]amino]-1-bicyclo[2.1.1]hexanyl]-1,3-oxazole-4-carboxylate (PubChem CID 178008914) has the molecular formula C34H32F5N5O9 and a molecular weight of 749.65 g/mol. Its IUPAC name is methyl 2-[3-[[3-[[2,2-difluoro-6-[[1-(trifluoromethyl)-2-oxabicyclo[2.2.2]octan-4-yl]carbamoyl]-1,3-benzodioxol-5-yl]carbamoyl]-4-methoxy-2-pyridinyl]amino]-1-bicyclo[2.1.1]hexanyl]-1,3-oxazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[3-[[3-[[2,2-difluoro-6-[[1-(trifluoromethyl)-2-oxabicyclo[2.2.2]octan-4-yl]carbamoyl]-1,3-benzodioxol-5-yl]carbamoyl]-4-methoxy-2-pyridinyl]amino]-1-bicyclo[2.1.1]hexanyl]-1,3-oxazole-4-carboxylate
• PubChem CID: 178008914
• Molecular Formula: C34H32F5N5O9
• Molecular Weight: 749.65 g/mol
• Exact Mass: 749.21
• IUPAC Name: methyl 2-[3-[[3-[[2,2-difluoro-6-[[1-(trifluoromethyl)-2-oxabicyclo[2.2.2]octan-4-yl]carbamoyl]-1,3-benzodioxol-5-yl]carbamoyl]-4-methoxy-2-pyridinyl]amino]-1-bicyclo[2.1.1]hexanyl]-1,3-oxazole-4-carboxylate
• SMILES: COC(=O)c1coc(C23CC(C2)C(Nc2nccc(OC)c2C(=O)Nc2cc4c(cc2C(=O)NC25CCC(C(F)(F)F)(CC2)OC5)OC(F)(F)O4)C3)n1
• InChI: InChI=1S/C34H32F5N5O9/c1-48-21-3-8-40-25(41-19-13-30(11-16(19)12-30)29-43-20(14-50-29)28(47)49-2)24(21)27(46)42-18-10-23-22(52-34(38,39)53-23)9-17(18)26(45)44-31-4-6-32(7-5-31,51-15-31)33(35,36)37/h3,8-10,14,16,19H,4-7,11-13,15H2,1-2H3,(H,40,41)(H,42,46)(H,44,45)
• InChIKey: JEYSMLCNUNPBOY-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 172.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	749.65
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[3-[[2,2-difluoro-6-[[1-(trifluoromethyl)-2-oxabicyclo[2.2.2]octan-4-yl]carbamoyl]-1,3-benzodioxol-5-yl]carbamoyl]-4-methoxy-2-pyridinyl]amino]-1-bicyclo[2.1.1]hexanyl]-1,3-oxazole-4-carboxylate?

The IUPAC name of methyl 2-[3-[[3-[[2,2-difluoro-6-[[1-(trifluoromethyl)-2-oxabicyclo[2.2.2]octan-4-yl]carbamoyl]-1,3-benzodioxol-5-yl]carbamoyl]-4-methoxy-2-pyridinyl]amino]-1-bicyclo[2.1.1]hexanyl]-1,3-oxazole-4-carboxylate (CID 178008914) is methyl 2-[3-[[3-[[2,2-difluoro-6-[[1-(trifluoromethyl)-2-oxabicyclo[2.2.2]octan-4-yl]carbamoyl]-1,3-benzodioxol-5-yl]carbamoyl]-4-methoxy-2-pyridinyl]amino]-1-bicyclo[2.1.1]hexanyl]-1,3-oxazole-4-carboxylate.

What is the SMILES notation for methyl 2-[3-[[3-[[2,2-difluoro-6-[[1-(trifluoromethyl)-2-oxabicyclo[2.2.2]octan-4-yl]carbamoyl]-1,3-benzodioxol-5-yl]carbamoyl]-4-methoxy-2-pyridinyl]amino]-1-bicyclo[2.1.1]hexanyl]-1,3-oxazole-4-carboxylate?

The canonical SMILES for methyl 2-[3-[[3-[[2,2-difluoro-6-[[1-(trifluoromethyl)-2-oxabicyclo[2.2.2]octan-4-yl]carbamoyl]-1,3-benzodioxol-5-yl]carbamoyl]-4-methoxy-2-pyridinyl]amino]-1-bicyclo[2.1.1]hexanyl]-1,3-oxazole-4-carboxylate is COC(=O)c1coc(C23CC(C2)C(Nc2nccc(OC)c2C(=O)Nc2cc4c(cc2C(=O)NC25CCC(C(F)(F)F)(CC2)OC5)OC(F)(F)O4)C3)n1.

What is the InChIKey of methyl 2-[3-[[3-[[2,2-difluoro-6-[[1-(trifluoromethyl)-2-oxabicyclo[2.2.2]octan-4-yl]carbamoyl]-1,3-benzodioxol-5-yl]carbamoyl]-4-methoxy-2-pyridinyl]amino]-1-bicyclo[2.1.1]hexanyl]-1,3-oxazole-4-carboxylate?

The InChIKey is JEYSMLCNUNPBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F5N5O9/c1-48-21-3-8-40-25(41-19-13-30(11-16(19)12-30)29-43-20(14-50-29)28(47)49-2)24(21)27(46)42-18-10-23-22(52-34(38,39)53-23)9-17(18)26(45)44-31-4-6-32(7-5-31,51-15-31)33(35,36)37/h3,8-10,14,16,19H,4-7,11-13,15H2,1-2H3,(H,40,41)(H,42,46)(H,44,45).

What are the key properties of methyl 2-[3-[[3-[[2,2-difluoro-6-[[1-(trifluoromethyl)-2-oxabicyclo[2.2.2]octan-4-yl]carbamoyl]-1,3-benzodioxol-5-yl]carbamoyl]-4-methoxy-2-pyridinyl]amino]-1-bicyclo[2.1.1]hexanyl]-1,3-oxazole-4-carboxylate?

methyl 2-[3-[[3-[[2,2-difluoro-6-[[1-(trifluoromethyl)-2-oxabicyclo[2.2.2]octan-4-yl]carbamoyl]-1,3-benzodioxol-5-yl]carbamoyl]-4-methoxy-2-pyridinyl]amino]-1-bicyclo[2.1.1]hexanyl]-1,3-oxazole-4-carboxylate has a molecular weight of 749.65 g/mol, XLogP of 5.34, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[[3-[[2,2-difluoro-6-[[1-(trifluoromethyl)-2-oxabicyclo[2.2.2]octan-4-yl]carbamoyl]-1,3-benzodioxol-5-yl]carbamoyl]-4-methoxy-2-pyridinyl]amino]-1-bicyclo[2.1.1]hexanyl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 178008914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).