N-(4-chloro-3-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxamide

C33H33Cl3F4N6O2 — CID 88539161

About N-(4-chloro-3-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxamide

N-(4-chloro-3-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxamide (PubChem CID 88539161) has the molecular formula C33H33Cl3F4N6O2 and a molecular weight of 728.02 g/mol. Its IUPAC name is N-(4-chloro-3-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(4-chloro-3-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxamide
• PubChem CID: 88539161
• Molecular Formula: C33H33Cl3F4N6O2
• Molecular Weight: 728.02 g/mol
• Exact Mass: 726.17
• IUPAC Name: N-(4-chloro-3-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxamide
• SMILES: Cn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)Nc3ccc(Cl)c(F)c3)c(N3CCC(C(F)(F)F)CC3)cc21
• InChI: InChI=1S/C33H33Cl3F4N6O2/c1-32(2,3)30(48)41-16-17-5-7-22(35)28(27(17)36)44-31-43-24-14-20(29(47)42-19-6-8-21(34)23(37)13-19)25(15-26(24)45(31)4)46-11-9-18(10-12-46)33(38,39)40/h5-8,13-15,18H,9-12,16H2,1-4H3,(H,41,48)(H,42,47)(H,43,44)
• InChIKey: HOOISQMJMBVSLO-UHFFFAOYSA-N
• XLogP: 9.11
• TPSA: 91.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.02
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(4-chloro-3-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxamide (CID 88539161) is N-(4-chloro-3-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxamide.

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

The canonical SMILES for N-(4-chloro-3-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxamide is Cn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)Nc3ccc(Cl)c(F)c3)c(N3CCC(C(F)(F)F)CC3)cc21.

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

The InChIKey is HOOISQMJMBVSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33Cl3F4N6O2/c1-32(2,3)30(48)41-16-17-5-7-22(35)28(27(17)36)44-31-43-24-14-20(29(47)42-19-6-8-21(34)23(37)13-19)25(15-26(24)45(31)4)46-11-9-18(10-12-46)33(38,39)40/h5-8,13-15,18H,9-12,16H2,1-4H3,(H,41,48)(H,42,47)(H,43,44).

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

N-(4-chloro-3-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxamide has a molecular weight of 728.02 g/mol, XLogP of 9.11, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chloro-3-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxamide is sourced from PubChem (CID 88539161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).