ethyl 2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzoate;N-[2-[2-[2-(4-methylphenyl)cyclopropyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]aniline

C71H58F6N8O4S — CID 160786619

About ethyl 2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzoate;N-[2-[2-[2-(4-methylphenyl)cyclopropyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]aniline

ethyl 2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzoate;N-[2-[2-[2-(4-methylphenyl)cyclopropyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]aniline (PubChem CID 160786619) has the molecular formula C71H58F6N8O4S and a molecular weight of 1233.35 g/mol. Its IUPAC name is ethyl 2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzoate;N-[2-[2-[2-(4-methylphenyl)cyclopropyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]aniline.

Molecular Properties

• Compound Name: ethyl 2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzoate;N-[2-[2-[2-(4-methylphenyl)cyclopropyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]aniline
• PubChem CID: 160786619
• Molecular Formula: C71H58F6N8O4S
• Molecular Weight: 1233.35 g/mol
• Exact Mass: 1232.42
• IUPAC Name: ethyl 2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzoate;N-[2-[2-[2-(4-methylphenyl)cyclopropyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]aniline
• SMILES: CCOC(=O)c1ccccc1-c1ccc2nc(/C=C/c3ccc(C(F)(F)F)cc3)[nH]c2c1.Cc1ccc(C2CC2c2nc3ccc(-c4ccccc4NS(C)(=O)=O)cc3[nH]2)cc1.Nc1ccccc1-c1ccc2nc(/C=C/c3ccc(C(F)(F)F)cc3)[nH]c2c1
• InChI: InChI=1S/C25H19F3N2O2.C24H23N3O2S.C22H16F3N3/c1-2-32-24(31)20-6-4-3-5-19(20)17-10-13-21-22(15-17)30-23(29-21)14-9-16-7-11-18(12-8-16)25(26,27)28;1-15-7-9-16(10-8-15)19-14-20(19)24-25-22-12-11-17(13-23(22)26-24)18-5-3-4-6-21(18)27-30(2,28)29;23-22(24,25)16-9-5-14(6-10-16)7-12-21-27-19-11-8-15(13-20(19)28-21)17-3-1-2-4-18(17)26/h3-15H,2H2,1H3,(H,29,30);3-13,19-20,27H,14H2,1-2H3,(H,25,26);1-13H,26H2,(H,27,28)/b14-9+;;12-7+
• InChIKey: SBHGPPPEXFMBJR-ROOCCDHZSA-N
• XLogP: 17.78
• TPSA: 184.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1233.35
LogP ≤ 5	17.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzoate;N-[2-[2-[2-(4-methylphenyl)cyclopropyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]aniline?

The IUPAC name of ethyl 2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzoate;N-[2-[2-[2-(4-methylphenyl)cyclopropyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]aniline (CID 160786619) is ethyl 2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzoate;N-[2-[2-[2-(4-methylphenyl)cyclopropyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]aniline.

What is the SMILES notation for ethyl 2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzoate;N-[2-[2-[2-(4-methylphenyl)cyclopropyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]aniline?

The canonical SMILES for ethyl 2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzoate;N-[2-[2-[2-(4-methylphenyl)cyclopropyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]aniline is CCOC(=O)c1ccccc1-c1ccc2nc(/C=C/c3ccc(C(F)(F)F)cc3)[nH]c2c1.Cc1ccc(C2CC2c2nc3ccc(-c4ccccc4NS(C)(=O)=O)cc3[nH]2)cc1.Nc1ccccc1-c1ccc2nc(/C=C/c3ccc(C(F)(F)F)cc3)[nH]c2c1.

What is the InChIKey of ethyl 2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzoate;N-[2-[2-[2-(4-methylphenyl)cyclopropyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]aniline?

The InChIKey is SBHGPPPEXFMBJR-ROOCCDHZSA-N. The full InChI is InChI=1S/C25H19F3N2O2.C24H23N3O2S.C22H16F3N3/c1-2-32-24(31)20-6-4-3-5-19(20)17-10-13-21-22(15-17)30-23(29-21)14-9-16-7-11-18(12-8-16)25(26,27)28;1-15-7-9-16(10-8-15)19-14-20(19)24-25-22-12-11-17(13-23(22)26-24)18-5-3-4-6-21(18)27-30(2,28)29;23-22(24,25)16-9-5-14(6-10-16)7-12-21-27-19-11-8-15(13-20(19)28-21)17-3-1-2-4-18(17)26/h3-15H,2H2,1H3,(H,29,30);3-13,19-20,27H,14H2,1-2H3,(H,25,26);1-13H,26H2,(H,27,28)/b14-9+;;12-7+.

What are the key properties of ethyl 2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzoate;N-[2-[2-[2-(4-methylphenyl)cyclopropyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]aniline?

ethyl 2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzoate;N-[2-[2-[2-(4-methylphenyl)cyclopropyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]aniline has a molecular weight of 1233.35 g/mol, XLogP of 17.78, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzoate;N-[2-[2-[2-(4-methylphenyl)cyclopropyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]aniline is sourced from PubChem (CID 160786619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).