carbon dioxide;4-hydroxy-1-[1-[(3-hydroxyoxetan-3-yl)methyl]-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]butan-1-one;3-[[2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-1-yl]methyl]oxetan-3-ol

C43H36F6N8O12 — CID 158687925

About carbon dioxide;4-hydroxy-1-[1-[(3-hydroxyoxetan-3-yl)methyl]-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]butan-1-one;3-[[2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-1-yl]methyl]oxetan-3-ol

carbon dioxide;4-hydroxy-1-[1-[(3-hydroxyoxetan-3-yl)methyl]-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]butan-1-one;3-[[2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-1-yl]methyl]oxetan-3-ol (PubChem CID 158687925) has the molecular formula C43H36F6N8O12 and a molecular weight of 970.79 g/mol. Its IUPAC name is carbon dioxide;4-hydroxy-1-[1-[(3-hydroxyoxetan-3-yl)methyl]-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]butan-1-one;3-[[2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-1-yl]methyl]oxetan-3-ol.

Molecular Properties

• Compound Name: carbon dioxide;4-hydroxy-1-[1-[(3-hydroxyoxetan-3-yl)methyl]-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]butan-1-one;3-[[2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-1-yl]methyl]oxetan-3-ol
• PubChem CID: 158687925
• Molecular Formula: C43H36F6N8O12
• Molecular Weight: 970.79 g/mol
• Exact Mass: 970.24
• IUPAC Name: carbon dioxide;4-hydroxy-1-[1-[(3-hydroxyoxetan-3-yl)methyl]-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]butan-1-one;3-[[2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-1-yl]methyl]oxetan-3-ol
• SMILES: O=C(CCCO)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3o1)n2CC1(O)COC1.O=C=O.OC1(Cn2c(Nc3nc4ccc(OC(F)(F)F)cc4o3)nc3ccccc32)COC1
• InChI: InChI=1S/C23H21F3N4O6.C19H15F3N4O4.CO2/c24-23(25,26)36-14-4-5-15-19(9-14)35-21(28-15)29-20-27-16-8-13(18(32)2-1-7-31)3-6-17(16)30(20)10-22(33)11-34-12-22;20-19(21,22)30-11-5-6-13-15(7-11)29-17(24-13)25-16-23-12-3-1-2-4-14(12)26(16)8-18(27)9-28-10-18;2-1-3/h3-6,8-9,31,33H,1-2,7,10-12H2,(H,27,28,29);1-7,27H,8-10H2,(H,23,24,25)
• InChIKey: IFYZEGOQEYHBMW-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 260.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	970.79
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;4-hydroxy-1-[1-[(3-hydroxyoxetan-3-yl)methyl]-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]butan-1-one;3-[[2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-1-yl]methyl]oxetan-3-ol?

The IUPAC name of carbon dioxide;4-hydroxy-1-[1-[(3-hydroxyoxetan-3-yl)methyl]-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]butan-1-one;3-[[2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-1-yl]methyl]oxetan-3-ol (CID 158687925) is carbon dioxide;4-hydroxy-1-[1-[(3-hydroxyoxetan-3-yl)methyl]-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]butan-1-one;3-[[2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-1-yl]methyl]oxetan-3-ol.

What is the SMILES notation for carbon dioxide;4-hydroxy-1-[1-[(3-hydroxyoxetan-3-yl)methyl]-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]butan-1-one;3-[[2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-1-yl]methyl]oxetan-3-ol?

The canonical SMILES for carbon dioxide;4-hydroxy-1-[1-[(3-hydroxyoxetan-3-yl)methyl]-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]butan-1-one;3-[[2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-1-yl]methyl]oxetan-3-ol is O=C(CCCO)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3o1)n2CC1(O)COC1.O=C=O.OC1(Cn2c(Nc3nc4ccc(OC(F)(F)F)cc4o3)nc3ccccc32)COC1.

What is the InChIKey of carbon dioxide;4-hydroxy-1-[1-[(3-hydroxyoxetan-3-yl)methyl]-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]butan-1-one;3-[[2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-1-yl]methyl]oxetan-3-ol?

The InChIKey is IFYZEGOQEYHBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O6.C19H15F3N4O4.CO2/c24-23(25,26)36-14-4-5-15-19(9-14)35-21(28-15)29-20-27-16-8-13(18(32)2-1-7-31)3-6-17(16)30(20)10-22(33)11-34-12-22;20-19(21,22)30-11-5-6-13-15(7-11)29-17(24-13)25-16-23-12-3-1-2-4-14(12)26(16)8-18(27)9-28-10-18;2-1-3/h3-6,8-9,31,33H,1-2,7,10-12H2,(H,27,28,29);1-7,27H,8-10H2,(H,23,24,25);.

What are the key properties of carbon dioxide;4-hydroxy-1-[1-[(3-hydroxyoxetan-3-yl)methyl]-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]butan-1-one;3-[[2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-1-yl]methyl]oxetan-3-ol?

carbon dioxide;4-hydroxy-1-[1-[(3-hydroxyoxetan-3-yl)methyl]-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]butan-1-one;3-[[2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-1-yl]methyl]oxetan-3-ol has a molecular weight of 970.79 g/mol, XLogP of 6.53, 14 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;4-hydroxy-1-[1-[(3-hydroxyoxetan-3-yl)methyl]-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]butan-1-one;3-[[2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-1-yl]methyl]oxetan-3-ol is sourced from PubChem (CID 158687925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).