6-[cyclobutyl(methyl)amino]-2-[2,6-dichloro-3-[[(2-fluoro-2-methylpropyl)amino]methyl]anilino]-1-methyl-N-(3,3,3-trifluoropropyl)benzimidazole-5-carboxamide

C28H34Cl2F4N6O — CID 123305858

About 6-[cyclobutyl(methyl)amino]-2-[2,6-dichloro-3-[[(2-fluoro-2-methylpropyl)amino]methyl]anilino]-1-methyl-N-(3,3,3-trifluoropropyl)benzimidazole-5-carboxamide

6-[cyclobutyl(methyl)amino]-2-[2,6-dichloro-3-[[(2-fluoro-2-methylpropyl)amino]methyl]anilino]-1-methyl-N-(3,3,3-trifluoropropyl)benzimidazole-5-carboxamide (PubChem CID 123305858) has the molecular formula C28H34Cl2F4N6O and a molecular weight of 617.52 g/mol. Its IUPAC name is 6-[cyclobutyl(methyl)amino]-2-[2,6-dichloro-3-[[(2-fluoro-2-methylpropyl)amino]methyl]anilino]-1-methyl-N-(3,3,3-trifluoropropyl)benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 6-[cyclobutyl(methyl)amino]-2-[2,6-dichloro-3-[[(2-fluoro-2-methylpropyl)amino]methyl]anilino]-1-methyl-N-(3,3,3-trifluoropropyl)benzimidazole-5-carboxamide
• PubChem CID: 123305858
• Molecular Formula: C28H34Cl2F4N6O
• Molecular Weight: 617.52 g/mol
• Exact Mass: 616.21
• IUPAC Name: 6-[cyclobutyl(methyl)amino]-2-[2,6-dichloro-3-[[(2-fluoro-2-methylpropyl)amino]methyl]anilino]-1-methyl-N-(3,3,3-trifluoropropyl)benzimidazole-5-carboxamide
• SMILES: CN(c1cc2c(cc1C(=O)NCCC(F)(F)F)nc(Nc1c(Cl)ccc(CNCC(C)(C)F)c1Cl)n2C)C1CCC1
• InChI: InChI=1S/C28H34Cl2F4N6O/c1-27(2,31)15-35-14-16-8-9-19(29)24(23(16)30)38-26-37-20-12-18(25(41)36-11-10-28(32,33)34)21(13-22(20)40(26)4)39(3)17-6-5-7-17/h8-9,12-13,17,35H,5-7,10-11,14-15H2,1-4H3,(H,36,41)(H,37,38)
• InChIKey: TZLXROAKXZSBKT-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 74.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.52
LogP ≤ 5	7.13
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-fluoro-2-methylpropyl)amino]methyl]anilino]-1-methyl-N-(3,3,3-trifluoropropyl)benzimidazole-5-carboxamide?

The IUPAC name of 6-[cyclobutyl(methyl)amino]-2-[2,6-dichloro-3-[[(2-fluoro-2-methylpropyl)amino]methyl]anilino]-1-methyl-N-(3,3,3-trifluoropropyl)benzimidazole-5-carboxamide (CID 123305858) is 6-[cyclobutyl(methyl)amino]-2-[2,6-dichloro-3-[[(2-fluoro-2-methylpropyl)amino]methyl]anilino]-1-methyl-N-(3,3,3-trifluoropropyl)benzimidazole-5-carboxamide.

What is the SMILES notation for 6-[cyclobutyl(methyl)amino]-2-[2,6-dichloro-3-[[(2-fluoro-2-methylpropyl)amino]methyl]anilino]-1-methyl-N-(3,3,3-trifluoropropyl)benzimidazole-5-carboxamide?

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

What is the InChIKey of 6-[cyclobutyl(methyl)amino]-2-[2,6-dichloro-3-[[(2-fluoro-2-methylpropyl)amino]methyl]anilino]-1-methyl-N-(3,3,3-trifluoropropyl)benzimidazole-5-carboxamide?

The InChIKey is TZLXROAKXZSBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34Cl2F4N6O/c1-27(2,31)15-35-14-16-8-9-19(29)24(23(16)30)38-26-37-20-12-18(25(41)36-11-10-28(32,33)34)21(13-22(20)40(26)4)39(3)17-6-5-7-17/h8-9,12-13,17,35H,5-7,10-11,14-15H2,1-4H3,(H,36,41)(H,37,38).

What are the key properties of 6-[cyclobutyl(methyl)amino]-2-[2,6-dichloro-3-[[(2-fluoro-2-methylpropyl)amino]methyl]anilino]-1-methyl-N-(3,3,3-trifluoropropyl)benzimidazole-5-carboxamide?

6-[cyclobutyl(methyl)amino]-2-[2,6-dichloro-3-[[(2-fluoro-2-methylpropyl)amino]methyl]anilino]-1-methyl-N-(3,3,3-trifluoropropyl)benzimidazole-5-carboxamide has a molecular weight of 617.52 g/mol, XLogP of 7.13, 11 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-fluoro-2-methylpropyl)amino]methyl]anilino]-1-methyl-N-(3,3,3-trifluoropropyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 123305858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).