ethyl 4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoate

C25H22F3N3O6S2 — CID 18541126

IUPACethyl 4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)n2c(S(=O)Cc3nccc(OCC(F)(F)F)c3C)nc3ccccc32)cc1
InChIInChI=1S/C25H22F3N3O6S2/c1-3-36-23(32)17-8-10-18(11-9-17)39(34,35)31-21-7-5-4-6-19(21)30-24(31)38(33)14-20-16(2)22(12-13-29-20)37-15-25(26,27)28/h4-13H,3,14-15H2,1-2H3
InChIKeyWSIQZZVLPWIENH-UHFFFAOYSA-N
MW581.59 g/mol
LogP4.40
Rot. Bonds9

About ethyl 4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoate

ethyl 4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoate (PubChem CID 18541126) has the molecular formula C25H22F3N3O6S2 and a molecular weight of 581.59 g/mol. Its IUPAC name is ethyl 4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Nameethyl 4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoate
PubChem CID18541126
Molecular FormulaC25H22F3N3O6S2
Molecular Weight581.59 g/mol
Exact Mass581.09
IUPAC Nameethyl 4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)n2c(S(=O)Cc3nccc(OCC(F)(F)F)c3C)nc3ccccc32)cc1
InChIInChI=1S/C25H22F3N3O6S2/c1-3-36-23(32)17-8-10-18(11-9-17)39(34,35)31-21-7-5-4-6-19(21)30-24(31)38(33)14-20-16(2)22(12-13-29-20)37-15-25(26,27)28/h4-13H,3,14-15H2,1-2H3
InChIKeyWSIQZZVLPWIENH-UHFFFAOYSA-N
XLogP4.40
TPSA117.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.59
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoate?
The IUPAC name of ethyl 4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoate (CID 18541126) is ethyl 4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoate.
What is the SMILES notation for ethyl 4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoate?
The canonical SMILES for ethyl 4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoate is CCOC(=O)c1ccc(S(=O)(=O)n2c(S(=O)Cc3nccc(OCC(F)(F)F)c3C)nc3ccccc32)cc1.
What is the InChIKey of ethyl 4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoate?
The InChIKey is WSIQZZVLPWIENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O6S2/c1-3-36-23(32)17-8-10-18(11-9-17)39(34,35)31-21-7-5-4-6-19(21)30-24(31)38(33)14-20-16(2)22(12-13-29-20)37-15-25(26,27)28/h4-13H,3,14-15H2,1-2H3.
What are the key properties of ethyl 4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoate?
ethyl 4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoate has a molecular weight of 581.59 g/mol, XLogP of 4.40, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoate is sourced from PubChem (CID 18541126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).