methyl 4-[1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]benzoate

C23H16ClF3N2O2 — CID 4915364

IUPACmethyl 4-[1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc3cc(C(F)(F)F)ccc3n2Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H16ClF3N2O2/c1-31-22(30)16-6-4-15(5-7-16)21-28-19-12-17(23(25,26)27)8-11-20(19)29(21)13-14-2-9-18(24)10-3-14/h2-12H,13H2,1H3
InChIKeyRROCNRKCHZOINW-UHFFFAOYSA-N
MW444.84 g/mol
LogP6.21
Rot. Bonds4

About methyl 4-[1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]benzoate

methyl 4-[1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]benzoate (PubChem CID 4915364) has the molecular formula C23H16ClF3N2O2 and a molecular weight of 444.84 g/mol. Its IUPAC name is methyl 4-[1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]benzoate
PubChem CID4915364
Molecular FormulaC23H16ClF3N2O2
Molecular Weight444.84 g/mol
Exact Mass444.09
IUPAC Namemethyl 4-[1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc3cc(C(F)(F)F)ccc3n2Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H16ClF3N2O2/c1-31-22(30)16-6-4-15(5-7-16)21-28-19-12-17(23(25,26)27)8-11-20(19)29(21)13-14-2-9-18(24)10-3-14/h2-12H,13H2,1H3
InChIKeyRROCNRKCHZOINW-UHFFFAOYSA-N
XLogP6.21
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.84
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-[(4-chlorophenyl)methyl]-2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]benzimidazole-5-carboxylate
CID 4915435
1-benzyl-2-(4-methylphenyl)-5-(trifluoromethyl)benzimidazole
CID 46310977
ethyl 4-[5-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]furan-2-yl]benzoate
CID 4846937
2-[3-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid
CID 15503234
methyl 4-[[5,6-dimethyl-2-(trifluoromethyl)benzimidazol-1-yl]methyl]benzoate
CID 15376227
methyl 4-[[2-(4-chloro-2-methoxyphenyl)-5,6-difluorobenzimidazol-1-yl]methyl]benzoate
CID 67049949
methyl 3-butyl-2-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylate
CID 122212672
methyl 3-[[2-(4-tert-butylphenyl)benzimidazol-1-yl]methyl]benzoate
CID 84571429
methyl 2-chloro-1-[(4-fluorophenyl)methyl]benzimidazole-5-carboxylate
CID 67276827
1-benzyl-N-propan-2-yl-2-[4-(propan-2-ylcarbamoyl)phenyl]benzimidazole-5-carboxamide
CID 4915611
ethyl 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate
CID 46101667
methyl 1-[(4-methoxyphenyl)methyl]-2-methylbenzimidazole-5-carboxylate
CID 134360348

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]benzoate?
The IUPAC name of methyl 4-[1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]benzoate (CID 4915364) is methyl 4-[1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]benzoate?
The canonical SMILES for methyl 4-[1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]benzoate is COC(=O)c1ccc(-c2nc3cc(C(F)(F)F)ccc3n2Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 4-[1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]benzoate?
The InChIKey is RROCNRKCHZOINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF3N2O2/c1-31-22(30)16-6-4-15(5-7-16)21-28-19-12-17(23(25,26)27)8-11-20(19)29(21)13-14-2-9-18(24)10-3-14/h2-12H,13H2,1H3.
What are the key properties of methyl 4-[1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]benzoate?
methyl 4-[1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]benzoate has a molecular weight of 444.84 g/mol, XLogP of 6.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]benzoate is sourced from PubChem (CID 4915364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).