ethyl 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1-[(3-fluorophenyl)methyl]benzimidazole-5-carboxylate

C25H21F3N2O3S — CID 46101679

IUPACethyl 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1-[(3-fluorophenyl)methyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SCc1ccccc1OC(F)F)n2Cc1cccc(F)c1
InChIInChI=1S/C25H21F3N2O3S/c1-2-32-23(31)17-10-11-21-20(13-17)29-25(30(21)14-16-6-5-8-19(26)12-16)34-15-18-7-3-4-9-22(18)33-24(27)28/h3-13,24H,2,14-15H2,1H3
InChIKeyXHZJWDWVPXSIEK-UHFFFAOYSA-N
MW486.52 g/mol
LogP6.29
Rot. Bonds9

About ethyl 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1-[(3-fluorophenyl)methyl]benzimidazole-5-carboxylate

ethyl 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1-[(3-fluorophenyl)methyl]benzimidazole-5-carboxylate (PubChem CID 46101679) has the molecular formula C25H21F3N2O3S and a molecular weight of 486.52 g/mol. Its IUPAC name is ethyl 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1-[(3-fluorophenyl)methyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1-[(3-fluorophenyl)methyl]benzimidazole-5-carboxylate
PubChem CID46101679
Molecular FormulaC25H21F3N2O3S
Molecular Weight486.52 g/mol
Exact Mass486.12
IUPAC Nameethyl 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1-[(3-fluorophenyl)methyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SCc1ccccc1OC(F)F)n2Cc1cccc(F)c1
InChIInChI=1S/C25H21F3N2O3S/c1-2-32-23(31)17-10-11-21-20(13-17)29-25(30(21)14-16-6-5-8-19(26)12-16)34-15-18-7-3-4-9-22(18)33-24(27)28/h3-13,24H,2,14-15H2,1H3
InChIKeyXHZJWDWVPXSIEK-UHFFFAOYSA-N
XLogP6.29
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.52
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1-[(3-fluorophenyl)methyl]benzimidazole-5-carboxylate?
The IUPAC name of ethyl 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1-[(3-fluorophenyl)methyl]benzimidazole-5-carboxylate (CID 46101679) is ethyl 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1-[(3-fluorophenyl)methyl]benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1-[(3-fluorophenyl)methyl]benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1-[(3-fluorophenyl)methyl]benzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(SCc1ccccc1OC(F)F)n2Cc1cccc(F)c1.
What is the InChIKey of ethyl 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1-[(3-fluorophenyl)methyl]benzimidazole-5-carboxylate?
The InChIKey is XHZJWDWVPXSIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O3S/c1-2-32-23(31)17-10-11-21-20(13-17)29-25(30(21)14-16-6-5-8-19(26)12-16)34-15-18-7-3-4-9-22(18)33-24(27)28/h3-13,24H,2,14-15H2,1H3.
What are the key properties of ethyl 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1-[(3-fluorophenyl)methyl]benzimidazole-5-carboxylate?
ethyl 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1-[(3-fluorophenyl)methyl]benzimidazole-5-carboxylate has a molecular weight of 486.52 g/mol, XLogP of 6.29, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1-[(3-fluorophenyl)methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 46101679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).