4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-piperazin-1-ylethyl)pyridine-2-carboxamide

C27H27ClF3N7O2 — CID 22040762

About 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-piperazin-1-ylethyl)pyridine-2-carboxamide

4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-piperazin-1-ylethyl)pyridine-2-carboxamide (PubChem CID 22040762) has the molecular formula C27H27ClF3N7O2 and a molecular weight of 574.01 g/mol. Its IUPAC name is 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-piperazin-1-ylethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-piperazin-1-ylethyl)pyridine-2-carboxamide
• PubChem CID: 22040762
• Molecular Formula: C27H27ClF3N7O2
• Molecular Weight: 574.01 g/mol
• Exact Mass: 573.19
• IUPAC Name: 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-piperazin-1-ylethyl)pyridine-2-carboxamide
• SMILES: Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)nc2cc(Oc3ccnc(C(=O)NCCN4CCNCC4)c3)ccc21
• InChI: InChI=1S/C27H27ClF3N7O2/c1-37-24-5-3-18(15-22(24)36-26(37)35-17-2-4-21(28)20(14-17)27(29,30)31)40-19-6-7-33-23(16-19)25(39)34-10-13-38-11-8-32-9-12-38/h2-7,14-16,32H,8-13H2,1H3,(H,34,39)(H,35,36)
• InChIKey: GGKZZGKRCHJEBO-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 96.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.01
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-piperazin-1-ylethyl)pyridine-2-carboxamide?

The IUPAC name of 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-piperazin-1-ylethyl)pyridine-2-carboxamide (CID 22040762) is 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-piperazin-1-ylethyl)pyridine-2-carboxamide.

What is the SMILES notation for 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-piperazin-1-ylethyl)pyridine-2-carboxamide?

The canonical SMILES for 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-piperazin-1-ylethyl)pyridine-2-carboxamide is Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)nc2cc(Oc3ccnc(C(=O)NCCN4CCNCC4)c3)ccc21.

What is the InChIKey of 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-piperazin-1-ylethyl)pyridine-2-carboxamide?

The InChIKey is GGKZZGKRCHJEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF3N7O2/c1-37-24-5-3-18(15-22(24)36-26(37)35-17-2-4-21(28)20(14-17)27(29,30)31)40-19-6-7-33-23(16-19)25(39)34-10-13-38-11-8-32-9-12-38/h2-7,14-16,32H,8-13H2,1H3,(H,34,39)(H,35,36).

What are the key properties of 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-piperazin-1-ylethyl)pyridine-2-carboxamide?

4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-piperazin-1-ylethyl)pyridine-2-carboxamide has a molecular weight of 574.01 g/mol, XLogP of 4.81, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-piperazin-1-ylethyl)pyridine-2-carboxamide is sourced from PubChem (CID 22040762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).