ethyl 1-(pyridin-2-ylmethyl)-2-[(3,4,5-trifluorophenyl)methylsulfanyl]benzimidazole-5-carboxylate

C23H18F3N3O2S — CID 24720773

IUPACethyl 1-(pyridin-2-ylmethyl)-2-[(3,4,5-trifluorophenyl)methylsulfanyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SCc1cc(F)c(F)c(F)c1)n2Cc1ccccn1
InChIInChI=1S/C23H18F3N3O2S/c1-2-31-22(30)15-6-7-20-19(11-15)28-23(29(20)12-16-5-3-4-8-27-16)32-13-14-9-17(24)21(26)18(25)10-14/h3-11H,2,12-13H2,1H3
InChIKeyKRMHCCONWIOBCU-UHFFFAOYSA-N
MW457.48 g/mol
LogP5.37
Rot. Bonds7

About ethyl 1-(pyridin-2-ylmethyl)-2-[(3,4,5-trifluorophenyl)methylsulfanyl]benzimidazole-5-carboxylate

ethyl 1-(pyridin-2-ylmethyl)-2-[(3,4,5-trifluorophenyl)methylsulfanyl]benzimidazole-5-carboxylate (PubChem CID 24720773) has the molecular formula C23H18F3N3O2S and a molecular weight of 457.48 g/mol. Its IUPAC name is ethyl 1-(pyridin-2-ylmethyl)-2-[(3,4,5-trifluorophenyl)methylsulfanyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(pyridin-2-ylmethyl)-2-[(3,4,5-trifluorophenyl)methylsulfanyl]benzimidazole-5-carboxylate
PubChem CID24720773
Molecular FormulaC23H18F3N3O2S
Molecular Weight457.48 g/mol
Exact Mass457.11
IUPAC Nameethyl 1-(pyridin-2-ylmethyl)-2-[(3,4,5-trifluorophenyl)methylsulfanyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SCc1cc(F)c(F)c(F)c1)n2Cc1ccccn1
InChIInChI=1S/C23H18F3N3O2S/c1-2-31-22(30)15-6-7-20-19(11-15)28-23(29(20)12-16-5-3-4-8-27-16)32-13-14-9-17(24)21(26)18(25)10-14/h3-11H,2,12-13H2,1H3
InChIKeyKRMHCCONWIOBCU-UHFFFAOYSA-N
XLogP5.37
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.48
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(3-fluorophenyl)methylsulfanyl]-1-(pyridin-2-ylmethyl)benzimidazole-5-carboxylate
CID 46101416
ethyl 1-(pyridin-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate
CID 24720766
ethyl 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1-(pyridin-2-ylmethyl)benzimidazole-5-carboxylate
CID 24720782
ethyl 2-[[4-chloro-2-(trifluoromethyl)quinolin-6-yl]methylsulfanyl]-1-(pyridin-2-ylmethyl)benzimidazole-5-carboxylate
CID 46101746
ethyl 1-ethyl-2-[(2-fluorophenyl)methylsulfanyl]benzimidazole-5-carboxylate
CID 4683127
ethyl 1-benzyl-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]benzimidazole-5-carboxylate
CID 46101486
ethyl 1-benzyl-2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]benzimidazole-5-carboxylate
CID 46101480
ethyl 1-benzyl-2-[[3-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate
CID 46101637
ethyl 2-[(4-phenylmethoxyphenyl)methylsulfanyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate
CID 46101853
ethyl 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate
CID 46101667
ethyl 2-[(3-methoxycarbonylphenyl)methylsulfanyl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 46101542
ethyl 2-[(2,6-difluoro-3-methylphenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate
CID 46101737

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(pyridin-2-ylmethyl)-2-[(3,4,5-trifluorophenyl)methylsulfanyl]benzimidazole-5-carboxylate?
The IUPAC name of ethyl 1-(pyridin-2-ylmethyl)-2-[(3,4,5-trifluorophenyl)methylsulfanyl]benzimidazole-5-carboxylate (CID 24720773) is ethyl 1-(pyridin-2-ylmethyl)-2-[(3,4,5-trifluorophenyl)methylsulfanyl]benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 1-(pyridin-2-ylmethyl)-2-[(3,4,5-trifluorophenyl)methylsulfanyl]benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 1-(pyridin-2-ylmethyl)-2-[(3,4,5-trifluorophenyl)methylsulfanyl]benzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(SCc1cc(F)c(F)c(F)c1)n2Cc1ccccn1.
What is the InChIKey of ethyl 1-(pyridin-2-ylmethyl)-2-[(3,4,5-trifluorophenyl)methylsulfanyl]benzimidazole-5-carboxylate?
The InChIKey is KRMHCCONWIOBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O2S/c1-2-31-22(30)15-6-7-20-19(11-15)28-23(29(20)12-16-5-3-4-8-27-16)32-13-14-9-17(24)21(26)18(25)10-14/h3-11H,2,12-13H2,1H3.
What are the key properties of ethyl 1-(pyridin-2-ylmethyl)-2-[(3,4,5-trifluorophenyl)methylsulfanyl]benzimidazole-5-carboxylate?
ethyl 1-(pyridin-2-ylmethyl)-2-[(3,4,5-trifluorophenyl)methylsulfanyl]benzimidazole-5-carboxylate has a molecular weight of 457.48 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(pyridin-2-ylmethyl)-2-[(3,4,5-trifluorophenyl)methylsulfanyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 24720773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).