6-[cyclobutyl(methyl)amino]-2-[2,6-dichloro-3-[(2,2-dimethylpropylamino)methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide

C33H43Cl2F3N6O — CID 123224034

About 6-[cyclobutyl(methyl)amino]-2-[2,6-dichloro-3-[(2,2-dimethylpropylamino)methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide

6-[cyclobutyl(methyl)amino]-2-[2,6-dichloro-3-[(2,2-dimethylpropylamino)methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide (PubChem CID 123224034) has the molecular formula C33H43Cl2F3N6O and a molecular weight of 667.65 g/mol. Its IUPAC name is 6-[cyclobutyl(methyl)amino]-2-[2,6-dichloro-3-[(2,2-dimethylpropylamino)methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 6-[cyclobutyl(methyl)amino]-2-[2,6-dichloro-3-[(2,2-dimethylpropylamino)methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
• PubChem CID: 123224034
• Molecular Formula: C33H43Cl2F3N6O
• Molecular Weight: 667.65 g/mol
• Exact Mass: 666.28
• IUPAC Name: 6-[cyclobutyl(methyl)amino]-2-[2,6-dichloro-3-[(2,2-dimethylpropylamino)methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
• SMILES: CN(c1cc2c(cc1C(=O)NC1CCC(C(F)(F)F)CC1)nc(Nc1c(Cl)ccc(CNCC(C)(C)C)c1Cl)n2C)C1CCC1
• InChI: InChI=1S/C33H43Cl2F3N6O/c1-32(2,3)18-39-17-19-9-14-24(34)29(28(19)35)42-31-41-25-15-23(26(16-27(25)44(31)5)43(4)22-7-6-8-22)30(45)40-21-12-10-20(11-13-21)33(36,37)38/h9,14-16,20-22,39H,6-8,10-13,17-18H2,1-5H3,(H,40,45)(H,41,42)
• InChIKey: ZXVLMEJWIPAWFM-UHFFFAOYSA-N
• XLogP: 8.60
• TPSA: 74.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.65
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[cyclobutyl(methyl)amino]-2-[2,6-dichloro-3-[(2,2-dimethylpropylamino)methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide?

The IUPAC name of 6-[cyclobutyl(methyl)amino]-2-[2,6-dichloro-3-[(2,2-dimethylpropylamino)methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide (CID 123224034) is 6-[cyclobutyl(methyl)amino]-2-[2,6-dichloro-3-[(2,2-dimethylpropylamino)methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide.

What is the SMILES notation for 6-[cyclobutyl(methyl)amino]-2-[2,6-dichloro-3-[(2,2-dimethylpropylamino)methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide?

The canonical SMILES for 6-[cyclobutyl(methyl)amino]-2-[2,6-dichloro-3-[(2,2-dimethylpropylamino)methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide is CN(c1cc2c(cc1C(=O)NC1CCC(C(F)(F)F)CC1)nc(Nc1c(Cl)ccc(CNCC(C)(C)C)c1Cl)n2C)C1CCC1.

What is the InChIKey of 6-[cyclobutyl(methyl)amino]-2-[2,6-dichloro-3-[(2,2-dimethylpropylamino)methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide?

The InChIKey is ZXVLMEJWIPAWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43Cl2F3N6O/c1-32(2,3)18-39-17-19-9-14-24(34)29(28(19)35)42-31-41-25-15-23(26(16-27(25)44(31)5)43(4)22-7-6-8-22)30(45)40-21-12-10-20(11-13-21)33(36,37)38/h9,14-16,20-22,39H,6-8,10-13,17-18H2,1-5H3,(H,40,45)(H,41,42).

What are the key properties of 6-[cyclobutyl(methyl)amino]-2-[2,6-dichloro-3-[(2,2-dimethylpropylamino)methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide?

6-[cyclobutyl(methyl)amino]-2-[2,6-dichloro-3-[(2,2-dimethylpropylamino)methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide has a molecular weight of 667.65 g/mol, XLogP of 8.60, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[cyclobutyl(methyl)amino]-2-[2,6-dichloro-3-[(2,2-dimethylpropylamino)methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 123224034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).