6-[(2-chloro-5-fluorophenyl)-(methylamino)methyl]-7-ethenyl-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-2-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-5-amine

C29H23ClF8N4 — CID 170750313

About 6-[(2-chloro-5-fluorophenyl)-(methylamino)methyl]-7-ethenyl-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-2-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-5-amine

6-[(2-chloro-5-fluorophenyl)-(methylamino)methyl]-7-ethenyl-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-2-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-5-amine (PubChem CID 170750313) has the molecular formula C29H23ClF8N4 and a molecular weight of 614.97 g/mol. Its IUPAC name is 6-[(2-chloro-5-fluorophenyl)-(methylamino)methyl]-7-ethenyl-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-2-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-5-amine.

Molecular Properties

• Compound Name: 6-[(2-chloro-5-fluorophenyl)-(methylamino)methyl]-7-ethenyl-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-2-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-5-amine
• PubChem CID: 170750313
• Molecular Formula: C29H23ClF8N4
• Molecular Weight: 614.97 g/mol
• Exact Mass: 614.15
• IUPAC Name: 6-[(2-chloro-5-fluorophenyl)-(methylamino)methyl]-7-ethenyl-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-2-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-5-amine
• SMILES: C=Cc1c(C(NC)c2cc(F)ccc2Cl)c(NC(=C)c2cc(F)cc(C(F)(F)F)c2)cc2c1nc(C)n2CC(F)(F)F
• InChI: InChI=1S/C29H23ClF8N4/c1-5-20-25(27(39-4)21-11-18(31)6-7-22(21)30)23(12-24-26(20)41-15(3)42(24)13-28(33,34)35)40-14(2)16-8-17(29(36,37)38)10-19(32)9-16/h5-12,27,39-40H,1-2,13H2,3-4H3
• InChIKey: VTBZWYFGIUUQRF-UHFFFAOYSA-N
• XLogP: 8.89
• TPSA: 41.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.97
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-[(2-chloro-5-fluorophenyl)-(methylamino)methyl]-7-ethenyl-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-2-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-5-amine?

The IUPAC name of 6-[(2-chloro-5-fluorophenyl)-(methylamino)methyl]-7-ethenyl-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-2-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-5-amine (CID 170750313) is 6-[(2-chloro-5-fluorophenyl)-(methylamino)methyl]-7-ethenyl-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-2-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-5-amine.

What is the SMILES notation for 6-[(2-chloro-5-fluorophenyl)-(methylamino)methyl]-7-ethenyl-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-2-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-5-amine?

The canonical SMILES for 6-[(2-chloro-5-fluorophenyl)-(methylamino)methyl]-7-ethenyl-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-2-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-5-amine is C=Cc1c(C(NC)c2cc(F)ccc2Cl)c(NC(=C)c2cc(F)cc(C(F)(F)F)c2)cc2c1nc(C)n2CC(F)(F)F.

What is the InChIKey of 6-[(2-chloro-5-fluorophenyl)-(methylamino)methyl]-7-ethenyl-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-2-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-5-amine?

The InChIKey is VTBZWYFGIUUQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClF8N4/c1-5-20-25(27(39-4)21-11-18(31)6-7-22(21)30)23(12-24-26(20)41-15(3)42(24)13-28(33,34)35)40-14(2)16-8-17(29(36,37)38)10-19(32)9-16/h5-12,27,39-40H,1-2,13H2,3-4H3.

What are the key properties of 6-[(2-chloro-5-fluorophenyl)-(methylamino)methyl]-7-ethenyl-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-2-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-5-amine?

6-[(2-chloro-5-fluorophenyl)-(methylamino)methyl]-7-ethenyl-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-2-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-5-amine has a molecular weight of 614.97 g/mol, XLogP of 8.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2-chloro-5-fluorophenyl)-(methylamino)methyl]-7-ethenyl-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-2-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-5-amine is sourced from PubChem (CID 170750313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).