4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide

C27H27F3N6O3 — CID 21037113

About 4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide

4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide (PubChem CID 21037113) has the molecular formula C27H27F3N6O3 and a molecular weight of 540.55 g/mol. Its IUPAC name is 4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide
• PubChem CID: 21037113
• Molecular Formula: C27H27F3N6O3
• Molecular Weight: 540.55 g/mol
• Exact Mass: 540.21
• IUPAC Name: 4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide
• SMILES: Cn1c(Nc2cccc(C(F)(F)F)c2)nc2cc(Oc3ccnc(C(=O)NCCN4CCOCC4)c3)ccc21
• InChI: InChI=1S/C27H27F3N6O3/c1-35-24-6-5-20(16-22(24)34-26(35)33-19-4-2-3-18(15-19)27(28,29)30)39-21-7-8-31-23(17-21)25(37)32-9-10-36-11-13-38-14-12-36/h2-8,15-17H,9-14H2,1H3,(H,32,37)(H,33,34)
• InChIKey: MGUWDDNBDHGYBF-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 93.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.55
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide (CID 21037113) is 4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide.

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

The canonical SMILES for 4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide is Cn1c(Nc2cccc(C(F)(F)F)c2)nc2cc(Oc3ccnc(C(=O)NCCN4CCOCC4)c3)ccc21.

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

The InChIKey is MGUWDDNBDHGYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O3/c1-35-24-6-5-20(16-22(24)34-26(35)33-19-4-2-3-18(15-19)27(28,29)30)39-21-7-8-31-23(17-21)25(37)32-9-10-36-11-13-38-14-12-36/h2-8,15-17H,9-14H2,1H3,(H,32,37)(H,33,34).

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

4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide has a molecular weight of 540.55 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide is sourced from PubChem (CID 21037113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).