2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]-N-[4-(trifluoromethyl)cyclohexyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxylic acid

C34H39Cl2F6N5O3 — CID 123504622

About 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]-N-[4-(trifluoromethyl)cyclohexyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxylic acid

2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]-N-[4-(trifluoromethyl)cyclohexyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxylic acid (PubChem CID 123504622) has the molecular formula C34H39Cl2F6N5O3 and a molecular weight of 750.61 g/mol. Its IUPAC name is 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]-N-[4-(trifluoromethyl)cyclohexyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]-N-[4-(trifluoromethyl)cyclohexyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxylic acid
• PubChem CID: 123504622
• Molecular Formula: C34H39Cl2F6N5O3
• Molecular Weight: 750.61 g/mol
• Exact Mass: 749.23
• IUPAC Name: 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]-N-[4-(trifluoromethyl)cyclohexyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxylic acid
• SMILES: Cn1c(N(c2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)C2CCC(C(F)(F)F)CC2)nc2cc(C(=O)O)c(N3CCC(C(F)(F)F)CC3)cc21
• InChI: InChI=1S/C34H39Cl2F6N5O3/c1-32(2,3)30(50)43-17-18-5-10-23(35)28(27(18)36)47(21-8-6-19(7-9-21)33(37,38)39)31-44-24-15-22(29(48)49)25(16-26(24)45(31)4)46-13-11-20(12-14-46)34(40,41)42/h5,10,15-16,19-21H,6-9,11-14,17H2,1-4H3,(H,43,50)(H,48,49)
• InChIKey: AAERYAYTDLXVSL-UHFFFAOYSA-N
• XLogP: 9.28
• TPSA: 90.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.61
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]-N-[4-(trifluoromethyl)cyclohexyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]-N-[4-(trifluoromethyl)cyclohexyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxylic acid (CID 123504622) is 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]-N-[4-(trifluoromethyl)cyclohexyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]-N-[4-(trifluoromethyl)cyclohexyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]-N-[4-(trifluoromethyl)cyclohexyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxylic acid is Cn1c(N(c2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)C2CCC(C(F)(F)F)CC2)nc2cc(C(=O)O)c(N3CCC(C(F)(F)F)CC3)cc21.

What is the InChIKey of 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]-N-[4-(trifluoromethyl)cyclohexyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxylic acid?

The InChIKey is AAERYAYTDLXVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39Cl2F6N5O3/c1-32(2,3)30(50)43-17-18-5-10-23(35)28(27(18)36)47(21-8-6-19(7-9-21)33(37,38)39)31-44-24-15-22(29(48)49)25(16-26(24)45(31)4)46-13-11-20(12-14-46)34(40,41)42/h5,10,15-16,19-21H,6-9,11-14,17H2,1-4H3,(H,43,50)(H,48,49).

What are the key properties of 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]-N-[4-(trifluoromethyl)cyclohexyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxylic acid?

2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]-N-[4-(trifluoromethyl)cyclohexyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxylic acid has a molecular weight of 750.61 g/mol, XLogP of 9.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]-N-[4-(trifluoromethyl)cyclohexyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 123504622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).