ethyl 2-[(4-phenylmethoxyphenyl)methylsulfanyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate

C32H27F3N2O3S — CID 46101853

IUPACethyl 2-[(4-phenylmethoxyphenyl)methylsulfanyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SCc1ccc(OCc3ccccc3)cc1)n2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C32H27F3N2O3S/c1-2-39-30(38)25-12-17-29-28(18-25)36-31(37(29)19-22-8-13-26(14-9-22)32(33,34)35)41-21-24-10-15-27(16-11-24)40-20-23-6-4-3-5-7-23/h3-18H,2,19-21H2,1H3
InChIKeyJLBBHQSPNLHCNH-UHFFFAOYSA-N
MW576.64 g/mol
LogP8.15
Rot. Bonds10

About ethyl 2-[(4-phenylmethoxyphenyl)methylsulfanyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate

ethyl 2-[(4-phenylmethoxyphenyl)methylsulfanyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate (PubChem CID 46101853) has the molecular formula C32H27F3N2O3S and a molecular weight of 576.64 g/mol. Its IUPAC name is ethyl 2-[(4-phenylmethoxyphenyl)methylsulfanyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-phenylmethoxyphenyl)methylsulfanyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate
PubChem CID46101853
Molecular FormulaC32H27F3N2O3S
Molecular Weight576.64 g/mol
Exact Mass576.17
IUPAC Nameethyl 2-[(4-phenylmethoxyphenyl)methylsulfanyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SCc1ccc(OCc3ccccc3)cc1)n2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C32H27F3N2O3S/c1-2-39-30(38)25-12-17-29-28(18-25)36-31(37(29)19-22-8-13-26(14-9-22)32(33,34)35)41-21-24-10-15-27(16-11-24)40-20-23-6-4-3-5-7-23/h3-18H,2,19-21H2,1H3
InChIKeyJLBBHQSPNLHCNH-UHFFFAOYSA-N
XLogP8.15
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.64
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-phenylmethoxyphenyl)methylsulfanyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate?
The IUPAC name of ethyl 2-[(4-phenylmethoxyphenyl)methylsulfanyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate (CID 46101853) is ethyl 2-[(4-phenylmethoxyphenyl)methylsulfanyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(4-phenylmethoxyphenyl)methylsulfanyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(4-phenylmethoxyphenyl)methylsulfanyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(SCc1ccc(OCc3ccccc3)cc1)n2Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 2-[(4-phenylmethoxyphenyl)methylsulfanyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate?
The InChIKey is JLBBHQSPNLHCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F3N2O3S/c1-2-39-30(38)25-12-17-29-28(18-25)36-31(37(29)19-22-8-13-26(14-9-22)32(33,34)35)41-21-24-10-15-27(16-11-24)40-20-23-6-4-3-5-7-23/h3-18H,2,19-21H2,1H3.
What are the key properties of ethyl 2-[(4-phenylmethoxyphenyl)methylsulfanyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate?
ethyl 2-[(4-phenylmethoxyphenyl)methylsulfanyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate has a molecular weight of 576.64 g/mol, XLogP of 8.15, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-phenylmethoxyphenyl)methylsulfanyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 46101853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).