N-[3-[7-chloro-3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]propyl]-N-methyl-4-(trifluoromethyl)benzamide

C27H23Cl2F3N4O2 — CID 58986046

About N-[3-[7-chloro-3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]propyl]-N-methyl-4-(trifluoromethyl)benzamide

N-[3-[7-chloro-3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]propyl]-N-methyl-4-(trifluoromethyl)benzamide (PubChem CID 58986046) has the molecular formula C27H23Cl2F3N4O2 and a molecular weight of 563.41 g/mol. Its IUPAC name is N-[3-[7-chloro-3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]propyl]-N-methyl-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-[7-chloro-3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]propyl]-N-methyl-4-(trifluoromethyl)benzamide
• PubChem CID: 58986046
• Molecular Formula: C27H23Cl2F3N4O2
• Molecular Weight: 563.41 g/mol
• Exact Mass: 562.12
• IUPAC Name: N-[3-[7-chloro-3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]propyl]-N-methyl-4-(trifluoromethyl)benzamide
• SMILES: [H]/N=c1\n(CC(=O)c2ccc(Cl)cc2)c2cccc(Cl)c2n1CCCN(C)C(=O)c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C27H23Cl2F3N4O2/c1-34(25(38)18-6-10-19(11-7-18)27(30,31)32)14-3-15-35-24-21(29)4-2-5-22(24)36(26(35)33)16-23(37)17-8-12-20(28)13-9-17/h2,4-13,33H,3,14-16H2,1H3/b33-26-
• InChIKey: MTUMPOQVPNWBDY-MKFPQRGTSA-N
• XLogP: 6.29
• TPSA: 71.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.41
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-[7-chloro-3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]propyl]-N-methyl-4-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-[7-chloro-3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]propyl]-N-methyl-4-(trifluoromethyl)benzamide (CID 58986046) is N-[3-[7-chloro-3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]propyl]-N-methyl-4-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[3-[7-chloro-3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]propyl]-N-methyl-4-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-[7-chloro-3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]propyl]-N-methyl-4-(trifluoromethyl)benzamide is [H]/N=c1\n(CC(=O)c2ccc(Cl)cc2)c2cccc(Cl)c2n1CCCN(C)C(=O)c1ccc(C(F)(F)F)cc1.

What is the InChIKey of N-[3-[7-chloro-3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]propyl]-N-methyl-4-(trifluoromethyl)benzamide?

The InChIKey is MTUMPOQVPNWBDY-MKFPQRGTSA-N. The full InChI is InChI=1S/C27H23Cl2F3N4O2/c1-34(25(38)18-6-10-19(11-7-18)27(30,31)32)14-3-15-35-24-21(29)4-2-5-22(24)36(26(35)33)16-23(37)17-8-12-20(28)13-9-17/h2,4-13,33H,3,14-16H2,1H3/b33-26-.

What are the key properties of N-[3-[7-chloro-3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]propyl]-N-methyl-4-(trifluoromethyl)benzamide?

N-[3-[7-chloro-3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]propyl]-N-methyl-4-(trifluoromethyl)benzamide has a molecular weight of 563.41 g/mol, XLogP of 6.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[7-chloro-3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]propyl]-N-methyl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 58986046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).