benzyl 3-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-3-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]propan-2-yl]-4-pyridinyl]-3-methylmorpholine-4-carboxylate

C37H37F4N3O8 — CID 122502950

About benzyl 3-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-3-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]propan-2-yl]-4-pyridinyl]-3-methylmorpholine-4-carboxylate

benzyl 3-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-3-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]propan-2-yl]-4-pyridinyl]-3-methylmorpholine-4-carboxylate (PubChem CID 122502950) has the molecular formula C37H37F4N3O8 and a molecular weight of 727.71 g/mol. Its IUPAC name is benzyl 3-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-3-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]propan-2-yl]-4-pyridinyl]-3-methylmorpholine-4-carboxylate.

Molecular Properties

• Compound Name: benzyl 3-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-3-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]propan-2-yl]-4-pyridinyl]-3-methylmorpholine-4-carboxylate
• PubChem CID: 122502950
• Molecular Formula: C37H37F4N3O8
• Molecular Weight: 727.71 g/mol
• Exact Mass: 727.25
• IUPAC Name: benzyl 3-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-3-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]propan-2-yl]-4-pyridinyl]-3-methylmorpholine-4-carboxylate
• SMILES: COc1cc(C(=O)NCC(O)(c2cc(C3(C)COCCN3C(=O)OCc3ccccc3)cc(-c3ccc(F)cc3)n2)C(F)(F)F)ccc1OCCO
• InChI: InChI=1S/C37H37F4N3O8/c1-35(23-50-16-14-44(35)34(47)52-21-24-6-4-3-5-7-24)27-19-29(25-8-11-28(38)12-9-25)43-32(20-27)36(48,37(39,40)41)22-42-33(46)26-10-13-30(51-17-15-45)31(18-26)49-2/h3-13,18-20,45,48H,14-17,21-23H2,1-2H3,(H,42,46)
• InChIKey: ZIKPJXXWWOLDEK-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 139.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.71
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-3-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]propan-2-yl]-4-pyridinyl]-3-methylmorpholine-4-carboxylate?

The IUPAC name of benzyl 3-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-3-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]propan-2-yl]-4-pyridinyl]-3-methylmorpholine-4-carboxylate (CID 122502950) is benzyl 3-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-3-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]propan-2-yl]-4-pyridinyl]-3-methylmorpholine-4-carboxylate.

What is the SMILES notation for benzyl 3-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-3-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]propan-2-yl]-4-pyridinyl]-3-methylmorpholine-4-carboxylate?

The canonical SMILES for benzyl 3-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-3-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]propan-2-yl]-4-pyridinyl]-3-methylmorpholine-4-carboxylate is COc1cc(C(=O)NCC(O)(c2cc(C3(C)COCCN3C(=O)OCc3ccccc3)cc(-c3ccc(F)cc3)n2)C(F)(F)F)ccc1OCCO.

What is the InChIKey of benzyl 3-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-3-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]propan-2-yl]-4-pyridinyl]-3-methylmorpholine-4-carboxylate?

The InChIKey is ZIKPJXXWWOLDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37F4N3O8/c1-35(23-50-16-14-44(35)34(47)52-21-24-6-4-3-5-7-24)27-19-29(25-8-11-28(38)12-9-25)43-32(20-27)36(48,37(39,40)41)22-42-33(46)26-10-13-30(51-17-15-45)31(18-26)49-2/h3-13,18-20,45,48H,14-17,21-23H2,1-2H3,(H,42,46).

What are the key properties of benzyl 3-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-3-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]propan-2-yl]-4-pyridinyl]-3-methylmorpholine-4-carboxylate?

benzyl 3-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-3-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]propan-2-yl]-4-pyridinyl]-3-methylmorpholine-4-carboxylate has a molecular weight of 727.71 g/mol, XLogP of 5.33, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-3-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]propan-2-yl]-4-pyridinyl]-3-methylmorpholine-4-carboxylate is sourced from PubChem (CID 122502950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).