[6-[bis(4-chlorophenyl)methyl]-2-ethyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]benzimidazol-4-yl] 2,2,2-trifluoroacetate

C33H24Cl2F6N2O2 — CID 140775430

IUPAC[6-[bis(4-chlorophenyl)methyl]-2-ethyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]benzimidazol-4-yl] 2,2,2-trifluoroacetate
SMILESCCc1nc2c(OC(=O)C(F)(F)F)cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)cc2n1CCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C33H24Cl2F6N2O2/c1-2-28-42-30-26(43(28)16-15-19-3-9-23(10-4-19)32(36,37)38)17-22(18-27(30)45-31(44)33(39,40)41)29(20-5-11-24(34)12-6-20)21-7-13-25(35)14-8-21/h3-14,17-18,29H,2,15-16H2,1H3
InChIKeyJHFOTROFHBRVJW-UHFFFAOYSA-N
MW665.46 g/mol
LogP9.81
Rot. Bonds8

About [6-[bis(4-chlorophenyl)methyl]-2-ethyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]benzimidazol-4-yl] 2,2,2-trifluoroacetate

[6-[bis(4-chlorophenyl)methyl]-2-ethyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]benzimidazol-4-yl] 2,2,2-trifluoroacetate (PubChem CID 140775430) has the molecular formula C33H24Cl2F6N2O2 and a molecular weight of 665.46 g/mol. Its IUPAC name is [6-[bis(4-chlorophenyl)methyl]-2-ethyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]benzimidazol-4-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[6-[bis(4-chlorophenyl)methyl]-2-ethyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]benzimidazol-4-yl] 2,2,2-trifluoroacetate
PubChem CID140775430
Molecular FormulaC33H24Cl2F6N2O2
Molecular Weight665.46 g/mol
Exact Mass664.11
IUPAC Name[6-[bis(4-chlorophenyl)methyl]-2-ethyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]benzimidazol-4-yl] 2,2,2-trifluoroacetate
SMILESCCc1nc2c(OC(=O)C(F)(F)F)cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)cc2n1CCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C33H24Cl2F6N2O2/c1-2-28-42-30-26(43(28)16-15-19-3-9-23(10-4-19)32(36,37)38)17-22(18-27(30)45-31(44)33(39,40)41)29(20-5-11-24(34)12-6-20)21-7-13-25(35)14-8-21/h3-14,17-18,29H,2,15-16H2,1H3
InChIKeyJHFOTROFHBRVJW-UHFFFAOYSA-N
XLogP9.81
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.46
LogP ≤ 59.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

6-[bis(4-chlorophenyl)methyl]-1-[2-(3-chlorophenyl)ethyl]-2-ethylbenzimidazole;2,2,2-trifluoroacetic acid
CID 126616362
methyl 2,2-bis(4-chlorophenyl)-2-[3-[2-(3-chlorophenyl)ethyl]-2-ethylbenzimidazol-5-yl]acetate
CID 126616638
1-[bis(4-ethylphenyl)methyl]-4-(trifluoromethyl)benzene
CID 142535811
N-(3,4-dichlorophenyl)-2-[6,7-dimethoxy-4-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethyl]quinazolin-2-yl]sulfanylacetamide
CID 164883467
methyl 3-[3-[(4-chlorophenyl)methyl]-2,4,6-trioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazinan-1-yl]-2,2-dimethylpropanoate
CID 130278501
6-[bis(4-chlorophenyl)methyl]-2-methyl-1-[(2S)-2-phenylpropyl]benzimidazole;2,2,2-trifluoroacetic acid
CID 126616260
methyl 4-[1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]benzoate
CID 4915364
(2R)-2-[[(1R)-1-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide
CID 68766674
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 1295623
[[4-[3-(4-chlorophenyl)-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]propyl]benzoyl]amino] propanoate
CID 153324643
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethylbenzimidazole-5-carboxylic acid
CID 46309772
1-[4-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-2-methylpentan-1-one
CID 46090348

Frequently Asked Questions

What is the IUPAC name of [6-[bis(4-chlorophenyl)methyl]-2-ethyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]benzimidazol-4-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [6-[bis(4-chlorophenyl)methyl]-2-ethyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]benzimidazol-4-yl] 2,2,2-trifluoroacetate (CID 140775430) is [6-[bis(4-chlorophenyl)methyl]-2-ethyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]benzimidazol-4-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [6-[bis(4-chlorophenyl)methyl]-2-ethyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]benzimidazol-4-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [6-[bis(4-chlorophenyl)methyl]-2-ethyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]benzimidazol-4-yl] 2,2,2-trifluoroacetate is CCc1nc2c(OC(=O)C(F)(F)F)cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)cc2n1CCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [6-[bis(4-chlorophenyl)methyl]-2-ethyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]benzimidazol-4-yl] 2,2,2-trifluoroacetate?
The InChIKey is JHFOTROFHBRVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24Cl2F6N2O2/c1-2-28-42-30-26(43(28)16-15-19-3-9-23(10-4-19)32(36,37)38)17-22(18-27(30)45-31(44)33(39,40)41)29(20-5-11-24(34)12-6-20)21-7-13-25(35)14-8-21/h3-14,17-18,29H,2,15-16H2,1H3.
What are the key properties of [6-[bis(4-chlorophenyl)methyl]-2-ethyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]benzimidazol-4-yl] 2,2,2-trifluoroacetate?
[6-[bis(4-chlorophenyl)methyl]-2-ethyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]benzimidazol-4-yl] 2,2,2-trifluoroacetate has a molecular weight of 665.46 g/mol, XLogP of 9.81, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[bis(4-chlorophenyl)methyl]-2-ethyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]benzimidazol-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140775430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).