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

C25H19ClF4N2O2S — CID 46101667

IUPACethyl 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SCc1ccc(Cl)cc1F)n2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H19ClF4N2O2S/c1-2-34-23(33)16-6-10-22-21(11-16)31-24(35-14-17-5-9-19(26)12-20(17)27)32(22)13-15-3-7-18(8-4-15)25(28,29)30/h3-12H,2,13-14H2,1H3
InChIKeyHBZPNKOCNOSJGZ-UHFFFAOYSA-N
MW522.95 g/mol
LogP7.36
Rot. Bonds7

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

ethyl 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate (PubChem CID 46101667) has the molecular formula C25H19ClF4N2O2S and a molecular weight of 522.95 g/mol. Its IUPAC name is ethyl 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate
PubChem CID46101667
Molecular FormulaC25H19ClF4N2O2S
Molecular Weight522.95 g/mol
Exact Mass522.08
IUPAC Nameethyl 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SCc1ccc(Cl)cc1F)n2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H19ClF4N2O2S/c1-2-34-23(33)16-6-10-22-21(11-16)31-24(35-14-17-5-9-19(26)12-20(17)27)32(22)13-15-3-7-18(8-4-15)25(28,29)30/h3-12H,2,13-14H2,1H3
InChIKeyHBZPNKOCNOSJGZ-UHFFFAOYSA-N
XLogP7.36
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.95
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate?
The IUPAC name of ethyl 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate (CID 46101667) is ethyl 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(SCc1ccc(Cl)cc1F)n2Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate?
The InChIKey is HBZPNKOCNOSJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF4N2O2S/c1-2-34-23(33)16-6-10-22-21(11-16)31-24(35-14-17-5-9-19(26)12-20(17)27)32(22)13-15-3-7-18(8-4-15)25(28,29)30/h3-12H,2,13-14H2,1H3.
What are the key properties of ethyl 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate?
ethyl 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate has a molecular weight of 522.95 g/mol, XLogP of 7.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 46101667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).