ethyl 1-[2-(4-methoxyphenyl)ethyl]-2-[[(4S,5R)-5-methyl-2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-4-yl]methylsulfanyl]benzimidazole-5-carboxylate

C31H30F3N3O4S — CID 98410284

IUPACethyl 1-[2-(4-methoxyphenyl)ethyl]-2-[[(4S,5R)-5-methyl-2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-4-yl]methylsulfanyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SC[C@H]1N=C(c3cccc(C(F)(F)F)c3)O[C@@H]1C)n2CCc1ccc(OC)cc1
InChIInChI=1S/C31H30F3N3O4S/c1-4-40-29(38)22-10-13-27-25(17-22)36-30(37(27)15-14-20-8-11-24(39-3)12-9-20)42-18-26-19(2)41-28(35-26)21-6-5-7-23(16-21)31(32,33)34/h5-13,16-17,19,26H,4,14-15,18H2,1-3H3/t19-,26-/m1/s1
InChIKeyDDSZNUOAFHNOTM-NIYFSFCBSA-N
MW597.66 g/mol
LogP6.81
Rot. Bonds10

About ethyl 1-[2-(4-methoxyphenyl)ethyl]-2-[[(4S,5R)-5-methyl-2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-4-yl]methylsulfanyl]benzimidazole-5-carboxylate

ethyl 1-[2-(4-methoxyphenyl)ethyl]-2-[[(4S,5R)-5-methyl-2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-4-yl]methylsulfanyl]benzimidazole-5-carboxylate (PubChem CID 98410284) has the molecular formula C31H30F3N3O4S and a molecular weight of 597.66 g/mol. Its IUPAC name is ethyl 1-[2-(4-methoxyphenyl)ethyl]-2-[[(4S,5R)-5-methyl-2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-4-yl]methylsulfanyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(4-methoxyphenyl)ethyl]-2-[[(4S,5R)-5-methyl-2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-4-yl]methylsulfanyl]benzimidazole-5-carboxylate
PubChem CID98410284
Molecular FormulaC31H30F3N3O4S
Molecular Weight597.66 g/mol
Exact Mass597.19
IUPAC Nameethyl 1-[2-(4-methoxyphenyl)ethyl]-2-[[(4S,5R)-5-methyl-2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-4-yl]methylsulfanyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SC[C@H]1N=C(c3cccc(C(F)(F)F)c3)O[C@@H]1C)n2CCc1ccc(OC)cc1
InChIInChI=1S/C31H30F3N3O4S/c1-4-40-29(38)22-10-13-27-25(17-22)36-30(37(27)15-14-20-8-11-24(39-3)12-9-20)42-18-26-19(2)41-28(35-26)21-6-5-7-23(16-21)31(32,33)34/h5-13,16-17,19,26H,4,14-15,18H2,1-3H3/t19-,26-/m1/s1
InChIKeyDDSZNUOAFHNOTM-NIYFSFCBSA-N
XLogP6.81
TPSA74.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.66
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 1-[2-(4-methoxyphenyl)ethyl]-2-[[(4S,5R)-5-methyl-2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-4-yl]methylsulfanyl]benzimidazole-5-carboxylate with MolForge

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Related Compounds

ethyl 2-[(4-chlorophenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate
CID 46101587
ethyl 1-[2-(4-methoxyphenyl)ethyl]-2-[[4-(2-phenylethenyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate
CID 75145110
ethyl 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate
CID 46101586
ethyl 2-[(2-bromo-5-fluorophenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate
CID 46101585
ethyl 2-[(2,6-difluoro-3-methylphenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate
CID 46101737
ethyl 2-[(2-methoxy-4-methoxycarbonylphenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate
CID 46101684
ethyl 1-[2-(4-methoxyphenyl)ethyl]-2-[(2-nitrophenyl)methylsulfanyl]benzimidazole-5-carboxylate
CID 46101862
ethyl 2-[(4-phenylmethoxyphenyl)methylsulfanyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate
CID 46101853
ethyl 1-(pyridin-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate
CID 24720766
ethyl 1-ethyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]benzimidazole-5-carboxylate
CID 7845699
ethyl 2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methylsulfanyl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 46101707
ethyl 2-[(3-methoxycarbonylphenyl)methylsulfanyl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 46101542

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(4-methoxyphenyl)ethyl]-2-[[(4S,5R)-5-methyl-2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-4-yl]methylsulfanyl]benzimidazole-5-carboxylate?
The IUPAC name of ethyl 1-[2-(4-methoxyphenyl)ethyl]-2-[[(4S,5R)-5-methyl-2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-4-yl]methylsulfanyl]benzimidazole-5-carboxylate (CID 98410284) is ethyl 1-[2-(4-methoxyphenyl)ethyl]-2-[[(4S,5R)-5-methyl-2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-4-yl]methylsulfanyl]benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 1-[2-(4-methoxyphenyl)ethyl]-2-[[(4S,5R)-5-methyl-2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-4-yl]methylsulfanyl]benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 1-[2-(4-methoxyphenyl)ethyl]-2-[[(4S,5R)-5-methyl-2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-4-yl]methylsulfanyl]benzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(SC[C@H]1N=C(c3cccc(C(F)(F)F)c3)O[C@@H]1C)n2CCc1ccc(OC)cc1.
What is the InChIKey of ethyl 1-[2-(4-methoxyphenyl)ethyl]-2-[[(4S,5R)-5-methyl-2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-4-yl]methylsulfanyl]benzimidazole-5-carboxylate?
The InChIKey is DDSZNUOAFHNOTM-NIYFSFCBSA-N. The full InChI is InChI=1S/C31H30F3N3O4S/c1-4-40-29(38)22-10-13-27-25(17-22)36-30(37(27)15-14-20-8-11-24(39-3)12-9-20)42-18-26-19(2)41-28(35-26)21-6-5-7-23(16-21)31(32,33)34/h5-13,16-17,19,26H,4,14-15,18H2,1-3H3/t19-,26-/m1/s1.
What are the key properties of ethyl 1-[2-(4-methoxyphenyl)ethyl]-2-[[(4S,5R)-5-methyl-2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-4-yl]methylsulfanyl]benzimidazole-5-carboxylate?
ethyl 1-[2-(4-methoxyphenyl)ethyl]-2-[[(4S,5R)-5-methyl-2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-4-yl]methylsulfanyl]benzimidazole-5-carboxylate has a molecular weight of 597.66 g/mol, XLogP of 6.81, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(4-methoxyphenyl)ethyl]-2-[[(4S,5R)-5-methyl-2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-4-yl]methylsulfanyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 98410284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).