3-amino-4-hydroxy-1-[4-(trifluoromethoxy)phenyl]pyridin-2-one;7-bromo-2-methyl-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one;methane;methanol;bis(2-methyl-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one);1,1,1-triethoxyethane

C66H69BrF12N8O16 — CID 162124805

IUPAC3-amino-4-hydroxy-1-[4-(trifluoromethoxy)phenyl]pyridin-2-one;7-bromo-2-methyl-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one;methane;methanol;bis(2-methyl-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one);1,1,1-triethoxyethane
SMILESC.C.C.CCOC(C)(OCC)OCC.CO.Cc1nc2c(=O)n(-c3ccc(OC(F)(F)F)cc3)cc(Br)c2o1.Cc1nc2c(=O)n(-c3ccc(OC(F)(F)F)cc3)ccc2o1.Cc1nc2c(=O)n(-c3ccc(OC(F)(F)F)cc3)ccc2o1.Nc1c(O)ccn(-c2ccc(OC(F)(F)F)cc2)c1=O
InChIInChI=1S/C14H8BrF3N2O3.2C14H9F3N2O3.C12H9F3N2O3.C8H18O3.CH4O.3CH4/c1-7-19-11-12(22-7)10(15)6-20(13(11)21)8-2-4-9(5-3-8)23-14(16,17)18;2*1-8-18-12-11(21-8)6-7-19(13(12)20)9-2-4-10(5-3-9)22-14(15,16)17;13-12(14,15)20-8-3-1-7(2-4-8)17-6-5-9(18)10(16)11(17)19;1-5-9-8(4,10-6-2)11-7-3;1-2;;;/h2-6H,1H3;2*2-7H,1H3;1-6,18H,16H2;5-7H2,1-4H3;2H,1H3;3*1H4
InChIKeyZHWOYUJTYUFLII-UHFFFAOYSA-N
MW1538.20 g/mol
LogP15.63
Rot. Bonds14

About 3-amino-4-hydroxy-1-[4-(trifluoromethoxy)phenyl]pyridin-2-one;7-bromo-2-methyl-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one;methane;methanol;bis(2-methyl-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one);1,1,1-triethoxyethane

3-amino-4-hydroxy-1-[4-(trifluoromethoxy)phenyl]pyridin-2-one;7-bromo-2-methyl-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one;methane;methanol;bis(2-methyl-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one);1,1,1-triethoxyethane (PubChem CID 162124805) has the molecular formula C66H69BrF12N8O16 and a molecular weight of 1538.20 g/mol. Its IUPAC name is 3-amino-4-hydroxy-1-[4-(trifluoromethoxy)phenyl]pyridin-2-one;7-bromo-2-methyl-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one;methane;methanol;bis(2-methyl-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one);1,1,1-triethoxyethane.

Molecular Properties

Compound Name3-amino-4-hydroxy-1-[4-(trifluoromethoxy)phenyl]pyridin-2-one;7-bromo-2-methyl-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one;methane;methanol;bis(2-methyl-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one);1,1,1-triethoxyethane
PubChem CID162124805
Molecular FormulaC66H69BrF12N8O16
Molecular Weight1538.20 g/mol
Exact Mass1536.38
IUPAC Name3-amino-4-hydroxy-1-[4-(trifluoromethoxy)phenyl]pyridin-2-one;7-bromo-2-methyl-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one;methane;methanol;bis(2-methyl-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one);1,1,1-triethoxyethane
SMILESC.C.C.CCOC(C)(OCC)OCC.CO.Cc1nc2c(=O)n(-c3ccc(OC(F)(F)F)cc3)cc(Br)c2o1.Cc1nc2c(=O)n(-c3ccc(OC(F)(F)F)cc3)ccc2o1.Cc1nc2c(=O)n(-c3ccc(OC(F)(F)F)cc3)ccc2o1.Nc1c(O)ccn(-c2ccc(OC(F)(F)F)cc2)c1=O
InChIInChI=1S/C14H8BrF3N2O3.2C14H9F3N2O3.C12H9F3N2O3.C8H18O3.CH4O.3CH4/c1-7-19-11-12(22-7)10(15)6-20(13(11)21)8-2-4-9(5-3-8)23-14(16,17)18;2*1-8-18-12-11(21-8)6-7-19(13(12)20)9-2-4-10(5-3-9)22-14(15,16)17;13-12(14,15)20-8-3-1-7(2-4-8)17-6-5-9(18)10(16)11(17)19;1-5-9-8(4,10-6-2)11-7-3;1-2;;;/h2-6H,1H3;2*2-7H,1H3;1-6,18H,16H2;5-7H2,1-4H3;2H,1H3;3*1H4
InChIKeyZHWOYUJTYUFLII-UHFFFAOYSA-N
XLogP15.63
TPSA297.18 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds14
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001538.20
LogP ≤ 515.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-hydroxy-1-[4-(trifluoromethoxy)phenyl]pyridin-2-one;7-bromo-2-methyl-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one;methane;methanol;bis(2-methyl-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one);1,1,1-triethoxyethane?
The IUPAC name of 3-amino-4-hydroxy-1-[4-(trifluoromethoxy)phenyl]pyridin-2-one;7-bromo-2-methyl-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one;methane;methanol;bis(2-methyl-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one);1,1,1-triethoxyethane (CID 162124805) is 3-amino-4-hydroxy-1-[4-(trifluoromethoxy)phenyl]pyridin-2-one;7-bromo-2-methyl-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one;methane;methanol;bis(2-methyl-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one);1,1,1-triethoxyethane.
What is the SMILES notation for 3-amino-4-hydroxy-1-[4-(trifluoromethoxy)phenyl]pyridin-2-one;7-bromo-2-methyl-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one;methane;methanol;bis(2-methyl-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one);1,1,1-triethoxyethane?
The canonical SMILES for 3-amino-4-hydroxy-1-[4-(trifluoromethoxy)phenyl]pyridin-2-one;7-bromo-2-methyl-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one;methane;methanol;bis(2-methyl-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one);1,1,1-triethoxyethane is C.C.C.CCOC(C)(OCC)OCC.CO.Cc1nc2c(=O)n(-c3ccc(OC(F)(F)F)cc3)cc(Br)c2o1.Cc1nc2c(=O)n(-c3ccc(OC(F)(F)F)cc3)ccc2o1.Cc1nc2c(=O)n(-c3ccc(OC(F)(F)F)cc3)ccc2o1.Nc1c(O)ccn(-c2ccc(OC(F)(F)F)cc2)c1=O.
What is the InChIKey of 3-amino-4-hydroxy-1-[4-(trifluoromethoxy)phenyl]pyridin-2-one;7-bromo-2-methyl-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one;methane;methanol;bis(2-methyl-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one);1,1,1-triethoxyethane?
The InChIKey is ZHWOYUJTYUFLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrF3N2O3.2C14H9F3N2O3.C12H9F3N2O3.C8H18O3.CH4O.3CH4/c1-7-19-11-12(22-7)10(15)6-20(13(11)21)8-2-4-9(5-3-8)23-14(16,17)18;2*1-8-18-12-11(21-8)6-7-19(13(12)20)9-2-4-10(5-3-9)22-14(15,16)17;13-12(14,15)20-8-3-1-7(2-4-8)17-6-5-9(18)10(16)11(17)19;1-5-9-8(4,10-6-2)11-7-3;1-2;;;/h2-6H,1H3;2*2-7H,1H3;1-6,18H,16H2;5-7H2,1-4H3;2H,1H3;3*1H4.
What are the key properties of 3-amino-4-hydroxy-1-[4-(trifluoromethoxy)phenyl]pyridin-2-one;7-bromo-2-methyl-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one;methane;methanol;bis(2-methyl-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one);1,1,1-triethoxyethane?
3-amino-4-hydroxy-1-[4-(trifluoromethoxy)phenyl]pyridin-2-one;7-bromo-2-methyl-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one;methane;methanol;bis(2-methyl-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one);1,1,1-triethoxyethane has a molecular weight of 1538.20 g/mol, XLogP of 15.63, 14 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-hydroxy-1-[4-(trifluoromethoxy)phenyl]pyridin-2-one;7-bromo-2-methyl-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one;methane;methanol;bis(2-methyl-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one);1,1,1-triethoxyethane is sourced from PubChem (CID 162124805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).