bis[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-3H-benzimidazol-5-yl] oxalate

C34H26F6N6O8S2 — CID 44480570

IUPACbis[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-3H-benzimidazol-5-yl] oxalate
SMILESCC1=C(C=CN=C1CS(=O)C2=NC3=C(N2)C=C(C=C3)OC(=O)C(=O)OC4=CC5=C(C=C4)N=C(N5)S(=O)CC6=NC=CC(=C6C)OCC(F)(F)F)OCC(F)(F)F
InChIInChI=1S/C34H26F6N6O8S2/c1-17-25(41-9-7-27(17)51-15-33(35,36)37)13-55(49)31-43-21-5-3-19(11-23(21)45-31)53-29(47)30(48)54-20-4-6-22-24(12-20)46-32(44-22)56(50)14-26-18(2)28(8-10-42-26)52-16-34(38,39)40/h3-12H,13-16H2,1-2H3,(H,43,45)(H,44,46)
InChIKeyGAGQDFKENOXULV-UHFFFAOYSA-N
MW824.70 g/mol
LogP5.60
Rot. Bonds15

About bis[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-3H-benzimidazol-5-yl] oxalate

bis[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-3H-benzimidazol-5-yl] oxalate (PubChem CID 44480570) has the molecular formula C34H26F6N6O8S2 and a molecular weight of 824.70 g/mol. Its IUPAC name is bis[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-3H-benzimidazol-5-yl] oxalate.

Molecular Properties

Compound Namebis[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-3H-benzimidazol-5-yl] oxalate
PubChem CID44480570
Molecular FormulaC34H26F6N6O8S2
Molecular Weight824.70 g/mol
Exact Mass824.12
IUPAC Namebis[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-3H-benzimidazol-5-yl] oxalate
SMILESCC1=C(C=CN=C1CS(=O)C2=NC3=C(N2)C=C(C=C3)OC(=O)C(=O)OC4=CC5=C(C=C4)N=C(N5)S(=O)CC6=NC=CC(=C6C)OCC(F)(F)F)OCC(F)(F)F
InChIInChI=1S/C34H26F6N6O8S2/c1-17-25(41-9-7-27(17)51-15-33(35,36)37)13-55(49)31-43-21-5-3-19(11-23(21)45-31)53-29(47)30(48)54-20-4-6-22-24(12-20)46-32(44-22)56(50)14-26-18(2)28(8-10-42-26)52-16-34(38,39)40/h3-12H,13-16H2,1-2H3,(H,43,45)(H,44,46)
InChIKeyGAGQDFKENOXULV-UHFFFAOYSA-N
XLogP5.60
TPSA227.00 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds15
Heavy Atoms56
Complexity1320

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500824.70
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-3H-benzimidazol-5-yl] oxalate?
The IUPAC name of bis[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-3H-benzimidazol-5-yl] oxalate (CID 44480570) is bis[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-3H-benzimidazol-5-yl] oxalate.
What is the SMILES notation for bis[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-3H-benzimidazol-5-yl] oxalate?
The canonical SMILES for bis[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-3H-benzimidazol-5-yl] oxalate is CC1=C(C=CN=C1CS(=O)C2=NC3=C(N2)C=C(C=C3)OC(=O)C(=O)OC4=CC5=C(C=C4)N=C(N5)S(=O)CC6=NC=CC(=C6C)OCC(F)(F)F)OCC(F)(F)F.
What is the InChIKey of bis[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-3H-benzimidazol-5-yl] oxalate?
The InChIKey is GAGQDFKENOXULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26F6N6O8S2/c1-17-25(41-9-7-27(17)51-15-33(35,36)37)13-55(49)31-43-21-5-3-19(11-23(21)45-31)53-29(47)30(48)54-20-4-6-22-24(12-20)46-32(44-22)56(50)14-26-18(2)28(8-10-42-26)52-16-34(38,39)40/h3-12H,13-16H2,1-2H3,(H,43,45)(H,44,46).
What are the key properties of bis[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-3H-benzimidazol-5-yl] oxalate?
bis[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-3H-benzimidazol-5-yl] oxalate has a molecular weight of 824.70 g/mol, XLogP of 5.60, 15 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-3H-benzimidazol-5-yl] oxalate is sourced from PubChem (CID 44480570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).