ethyl (2R)-2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate;methyl 2-[[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]-3-methylbenzoate

C35H35ClF3N7O11S — CID 68552264

IUPACethyl (2R)-2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate;methyl 2-[[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]-3-methylbenzoate
SMILESCCOC(=O)[C@@H](C)Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1.COC(=O)c1cccc(C)c1S(=O)(=O)NC(=O)Nc1nc(OCC(F)(F)F)nc(N(C)C)n1
InChIInChI=1S/C18H16ClNO5.C17H19F3N6O6S/c1-3-22-17(21)11(2)23-13-5-7-14(8-6-13)24-18-20-15-9-4-12(19)10-16(15)25-18;1-9-6-5-7-10(12(27)31-4)11(9)33(29,30)25-15(28)22-13-21-14(26(2)3)24-16(23-13)32-8-17(18,19)20/h4-11H,3H2,1-2H3;5-7H,8H2,1-4H3,(H2,21,22,23,24,25,28)/t11-;/m1./s1
InChIKeyMGRNEYIUERZXPG-RFVHGSKJSA-N
MW854.22 g/mol
LogP6.09
Rot. Bonds13

About ethyl (2R)-2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate;methyl 2-[[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]-3-methylbenzoate

ethyl (2R)-2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate;methyl 2-[[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]-3-methylbenzoate (PubChem CID 68552264) has the molecular formula C35H35ClF3N7O11S and a molecular weight of 854.22 g/mol. Its IUPAC name is ethyl (2R)-2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate;methyl 2-[[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]-3-methylbenzoate.

Molecular Properties

Compound Nameethyl (2R)-2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate;methyl 2-[[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]-3-methylbenzoate
PubChem CID68552264
Molecular FormulaC35H35ClF3N7O11S
Molecular Weight854.22 g/mol
Exact Mass853.18
IUPAC Nameethyl (2R)-2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate;methyl 2-[[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]-3-methylbenzoate
SMILESCCOC(=O)[C@@H](C)Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1.COC(=O)c1cccc(C)c1S(=O)(=O)NC(=O)Nc1nc(OCC(F)(F)F)nc(N(C)C)n1
InChIInChI=1S/C18H16ClNO5.C17H19F3N6O6S/c1-3-22-17(21)11(2)23-13-5-7-14(8-6-13)24-18-20-15-9-4-12(19)10-16(15)25-18;1-9-6-5-7-10(12(27)31-4)11(9)33(29,30)25-15(28)22-13-21-14(26(2)3)24-16(23-13)32-8-17(18,19)20/h4-11H,3H2,1-2H3;5-7H,8H2,1-4H3,(H2,21,22,23,24,25,28)/t11-;/m1./s1
InChIKeyMGRNEYIUERZXPG-RFVHGSKJSA-N
XLogP6.09
TPSA223.50 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500854.22
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze ethyl (2R)-2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate;methyl 2-[[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]-3-methylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate;methyl 2-[[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]-3-methylbenzoate?
The IUPAC name of ethyl (2R)-2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate;methyl 2-[[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]-3-methylbenzoate (CID 68552264) is ethyl (2R)-2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate;methyl 2-[[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]-3-methylbenzoate.
What is the SMILES notation for ethyl (2R)-2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate;methyl 2-[[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]-3-methylbenzoate?
The canonical SMILES for ethyl (2R)-2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate;methyl 2-[[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]-3-methylbenzoate is CCOC(=O)[C@@H](C)Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1.COC(=O)c1cccc(C)c1S(=O)(=O)NC(=O)Nc1nc(OCC(F)(F)F)nc(N(C)C)n1.
What is the InChIKey of ethyl (2R)-2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate;methyl 2-[[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]-3-methylbenzoate?
The InChIKey is MGRNEYIUERZXPG-RFVHGSKJSA-N. The full InChI is InChI=1S/C18H16ClNO5.C17H19F3N6O6S/c1-3-22-17(21)11(2)23-13-5-7-14(8-6-13)24-18-20-15-9-4-12(19)10-16(15)25-18;1-9-6-5-7-10(12(27)31-4)11(9)33(29,30)25-15(28)22-13-21-14(26(2)3)24-16(23-13)32-8-17(18,19)20/h4-11H,3H2,1-2H3;5-7H,8H2,1-4H3,(H2,21,22,23,24,25,28)/t11-;/m1./s1.
What are the key properties of ethyl (2R)-2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate;methyl 2-[[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]-3-methylbenzoate?
ethyl (2R)-2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate;methyl 2-[[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]-3-methylbenzoate has a molecular weight of 854.22 g/mol, XLogP of 6.09, 13 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate;methyl 2-[[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]-3-methylbenzoate is sourced from PubChem (CID 68552264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).