2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[4-[1-methyl-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]acetamide

C28H29F3N6O4 — CID 59790196

About 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[4-[1-methyl-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]acetamide

2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[4-[1-methyl-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]acetamide (PubChem CID 59790196) has the molecular formula C28H29F3N6O4 and a molecular weight of 570.57 g/mol. Its IUPAC name is 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[4-[1-methyl-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[4-[1-methyl-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]acetamide
• PubChem CID: 59790196
• Molecular Formula: C28H29F3N6O4
• Molecular Weight: 570.57 g/mol
• Exact Mass: 570.22
• IUPAC Name: 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[4-[1-methyl-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]acetamide
• SMILES: C[C@@H]1CN(CC(=O)Nc2cc(Oc3ccc4c(c3)nc(Nc3ccc(OC(F)(F)F)cc3)n4C)ccn2)C[C@H](C)O1
• InChI: InChI=1S/C28H29F3N6O4/c1-17-14-37(15-18(2)39-17)16-26(38)35-25-13-22(10-11-32-25)40-21-8-9-24-23(12-21)34-27(36(24)3)33-19-4-6-20(7-5-19)41-28(29,30)31/h4-13,17-18H,14-16H2,1-3H3,(H,33,34)(H,32,35,38)/t17-,18+
• InChIKey: NULQYNPGRQVYKD-HDICACEKSA-N
• XLogP: 5.45
• TPSA: 102.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.57
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[4-[1-methyl-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]acetamide?

The IUPAC name of 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[4-[1-methyl-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]acetamide (CID 59790196) is 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[4-[1-methyl-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]acetamide.

What is the SMILES notation for 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[4-[1-methyl-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]acetamide?

The canonical SMILES for 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[4-[1-methyl-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]acetamide is C[C@@H]1CN(CC(=O)Nc2cc(Oc3ccc4c(c3)nc(Nc3ccc(OC(F)(F)F)cc3)n4C)ccn2)C[C@H](C)O1.

What is the InChIKey of 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[4-[1-methyl-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]acetamide?

The InChIKey is NULQYNPGRQVYKD-HDICACEKSA-N. The full InChI is InChI=1S/C28H29F3N6O4/c1-17-14-37(15-18(2)39-17)16-26(38)35-25-13-22(10-11-32-25)40-21-8-9-24-23(12-21)34-27(36(24)3)33-19-4-6-20(7-5-19)41-28(29,30)31/h4-13,17-18H,14-16H2,1-3H3,(H,33,34)(H,32,35,38)/t17-,18+.

What are the key properties of 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[4-[1-methyl-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]acetamide?

2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[4-[1-methyl-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]acetamide has a molecular weight of 570.57 g/mol, XLogP of 5.45, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[4-[1-methyl-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]acetamide is sourced from PubChem (CID 59790196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).