2-[2,6-dichloro-3-[[(3-fluoro-2-methylpent-2-enoyl)amino]methyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]-N-(3,3,3-trifluoropropyl)benzimidazole-5-carboxamide

C31H33Cl2F7N6O2 — CID 123659666

About 2-[2,6-dichloro-3-[[(3-fluoro-2-methylpent-2-enoyl)amino]methyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]-N-(3,3,3-trifluoropropyl)benzimidazole-5-carboxamide

2-[2,6-dichloro-3-[[(3-fluoro-2-methylpent-2-enoyl)amino]methyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]-N-(3,3,3-trifluoropropyl)benzimidazole-5-carboxamide (PubChem CID 123659666) has the molecular formula C31H33Cl2F7N6O2 and a molecular weight of 725.54 g/mol. Its IUPAC name is 2-[2,6-dichloro-3-[[(3-fluoro-2-methylpent-2-enoyl)amino]methyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]-N-(3,3,3-trifluoropropyl)benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[2,6-dichloro-3-[[(3-fluoro-2-methylpent-2-enoyl)amino]methyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]-N-(3,3,3-trifluoropropyl)benzimidazole-5-carboxamide
• PubChem CID: 123659666
• Molecular Formula: C31H33Cl2F7N6O2
• Molecular Weight: 725.54 g/mol
• Exact Mass: 724.19
• IUPAC Name: 2-[2,6-dichloro-3-[[(3-fluoro-2-methylpent-2-enoyl)amino]methyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]-N-(3,3,3-trifluoropropyl)benzimidazole-5-carboxamide
• SMILES: CCC(F)=C(C)C(=O)NCc1ccc(Cl)c(Nc2nc3cc(C(=O)NCCC(F)(F)F)c(N4CCC(C(F)(F)F)CC4)cc3n2C)c1Cl
• InChI: InChI=1S/C31H33Cl2F7N6O2/c1-4-21(34)16(2)27(47)42-15-17-5-6-20(32)26(25(17)33)44-29-43-22-13-19(28(48)41-10-9-30(35,36)37)23(14-24(22)45(29)3)46-11-7-18(8-12-46)31(38,39)40/h5-6,13-14,18H,4,7-12,15H2,1-3H3,(H,41,48)(H,42,47)(H,43,44)
• InChIKey: IFSYHSDIUNVYHY-UHFFFAOYSA-N
• XLogP: 8.35
• TPSA: 91.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.54
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dichloro-3-[[(3-fluoro-2-methylpent-2-enoyl)amino]methyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]-N-(3,3,3-trifluoropropyl)benzimidazole-5-carboxamide?

The IUPAC name of 2-[2,6-dichloro-3-[[(3-fluoro-2-methylpent-2-enoyl)amino]methyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]-N-(3,3,3-trifluoropropyl)benzimidazole-5-carboxamide (CID 123659666) is 2-[2,6-dichloro-3-[[(3-fluoro-2-methylpent-2-enoyl)amino]methyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]-N-(3,3,3-trifluoropropyl)benzimidazole-5-carboxamide.

What is the SMILES notation for 2-[2,6-dichloro-3-[[(3-fluoro-2-methylpent-2-enoyl)amino]methyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]-N-(3,3,3-trifluoropropyl)benzimidazole-5-carboxamide?

The canonical SMILES for 2-[2,6-dichloro-3-[[(3-fluoro-2-methylpent-2-enoyl)amino]methyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]-N-(3,3,3-trifluoropropyl)benzimidazole-5-carboxamide is CCC(F)=C(C)C(=O)NCc1ccc(Cl)c(Nc2nc3cc(C(=O)NCCC(F)(F)F)c(N4CCC(C(F)(F)F)CC4)cc3n2C)c1Cl.

What is the InChIKey of 2-[2,6-dichloro-3-[[(3-fluoro-2-methylpent-2-enoyl)amino]methyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]-N-(3,3,3-trifluoropropyl)benzimidazole-5-carboxamide?

The InChIKey is IFSYHSDIUNVYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33Cl2F7N6O2/c1-4-21(34)16(2)27(47)42-15-17-5-6-20(32)26(25(17)33)44-29-43-22-13-19(28(48)41-10-9-30(35,36)37)23(14-24(22)45(29)3)46-11-7-18(8-12-46)31(38,39)40/h5-6,13-14,18H,4,7-12,15H2,1-3H3,(H,41,48)(H,42,47)(H,43,44).

What are the key properties of 2-[2,6-dichloro-3-[[(3-fluoro-2-methylpent-2-enoyl)amino]methyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]-N-(3,3,3-trifluoropropyl)benzimidazole-5-carboxamide?

2-[2,6-dichloro-3-[[(3-fluoro-2-methylpent-2-enoyl)amino]methyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]-N-(3,3,3-trifluoropropyl)benzimidazole-5-carboxamide has a molecular weight of 725.54 g/mol, XLogP of 8.35, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-dichloro-3-[[(3-fluoro-2-methylpent-2-enoyl)amino]methyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]-N-(3,3,3-trifluoropropyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 123659666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).