[(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(2-phenoxyethyl)carbamic acid

C36H37F3N4O5 — CID 122613777

About [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(2-phenoxyethyl)carbamic acid

[(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(2-phenoxyethyl)carbamic acid (PubChem CID 122613777) has the molecular formula C36H37F3N4O5 and a molecular weight of 662.71 g/mol. Its IUPAC name is [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(2-phenoxyethyl)carbamic acid.

Molecular Properties

• Compound Name: [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(2-phenoxyethyl)carbamic acid
• PubChem CID: 122613777
• Molecular Formula: C36H37F3N4O5
• Molecular Weight: 662.71 g/mol
• Exact Mass: 662.27
• IUPAC Name: [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(2-phenoxyethyl)carbamic acid
• SMILES: O=C(CC(c1ccc(F)cc1)c1ccc(F)cc1)Nc1cncc(F)c1CC[C@@H]1CN[C@@H](CN(CCOc2ccccc2)C(=O)O)CO1
• InChI: InChI=1S/C36H37F3N4O5/c37-26-10-6-24(7-11-26)32(25-8-12-27(38)13-9-25)18-35(44)42-34-21-40-20-33(39)31(34)15-14-30-19-41-28(23-48-30)22-43(36(45)46)16-17-47-29-4-2-1-3-5-29/h1-13,20-21,28,30,32,41H,14-19,22-23H2,(H,42,44)(H,45,46)/t28-,30+/m0/s1
• InChIKey: OBJDYPJTUZBLPX-MFMCTBQISA-N
• XLogP: 6.01
• TPSA: 113.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.71
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(2-phenoxyethyl)carbamic acid?

The IUPAC name of [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(2-phenoxyethyl)carbamic acid (CID 122613777) is [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(2-phenoxyethyl)carbamic acid.

What is the SMILES notation for [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(2-phenoxyethyl)carbamic acid?

The canonical SMILES for [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(2-phenoxyethyl)carbamic acid is O=C(CC(c1ccc(F)cc1)c1ccc(F)cc1)Nc1cncc(F)c1CC[C@@H]1CN[C@@H](CN(CCOc2ccccc2)C(=O)O)CO1.

What is the InChIKey of [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(2-phenoxyethyl)carbamic acid?

The InChIKey is OBJDYPJTUZBLPX-MFMCTBQISA-N. The full InChI is InChI=1S/C36H37F3N4O5/c37-26-10-6-24(7-11-26)32(25-8-12-27(38)13-9-25)18-35(44)42-34-21-40-20-33(39)31(34)15-14-30-19-41-28(23-48-30)22-43(36(45)46)16-17-47-29-4-2-1-3-5-29/h1-13,20-21,28,30,32,41H,14-19,22-23H2,(H,42,44)(H,45,46)/t28-,30+/m0/s1.

What are the key properties of [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(2-phenoxyethyl)carbamic acid?

[(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(2-phenoxyethyl)carbamic acid has a molecular weight of 662.71 g/mol, XLogP of 6.01, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(2-phenoxyethyl)carbamic acid is sourced from PubChem (CID 122613777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).