5-[(1S)-1-amino-2-hydroxyethyl]-N-[(2,4-difluorophenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;(Z)-but-2-enedioic acid;hydrate

C28H25F5N4O9 — CID 24739417

About 5-[(1S)-1-amino-2-hydroxyethyl]-N-[(2,4-difluorophenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;(Z)-but-2-enedioic acid;hydrate

5-[(1S)-1-amino-2-hydroxyethyl]-N-[(2,4-difluorophenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;(Z)-but-2-enedioic acid;hydrate (PubChem CID 24739417) has the molecular formula C28H25F5N4O9 and a molecular weight of 656.52 g/mol. Its IUPAC name is 5-[(1S)-1-amino-2-hydroxyethyl]-N-[(2,4-difluorophenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;(Z)-but-2-enedioic acid;hydrate.

Molecular Properties

• Compound Name: 5-[(1S)-1-amino-2-hydroxyethyl]-N-[(2,4-difluorophenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;(Z)-but-2-enedioic acid;hydrate
• PubChem CID: 24739417
• Molecular Formula: C28H25F5N4O9
• Molecular Weight: 656.52 g/mol
• Exact Mass: 656.15
• IUPAC Name: 5-[(1S)-1-amino-2-hydroxyethyl]-N-[(2,4-difluorophenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;(Z)-but-2-enedioic acid;hydrate
• SMILES: COc1ccc(-c2nc(C(=O)NCc3ccc(F)cc3F)c([C@@H](N)CO)o2)c2ccc(C(F)(F)F)nc12.O.O=C(O)/C=C\C(=O)O
• InChI: InChI=1S/C24H19F5N4O4.C4H4O4.H2O/c1-36-17-6-4-14(13-5-7-18(24(27,28)29)32-19(13)17)23-33-20(21(37-23)16(30)10-34)22(35)31-9-11-2-3-12(25)8-15(11)26;5-3(6)1-2-4(7)8;/h2-8,16,34H,9-10,30H2,1H3,(H,31,35);1-2H,(H,5,6)(H,7,8);1H2/b;2-1-;/t16-;;/m0../s1
• InChIKey: QIQIJODZIPCYSF-UKRGFMECSA-N
• XLogP: 3.00
• TPSA: 229.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.52
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-amino-2-hydroxyethyl]-N-[(2,4-difluorophenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;(Z)-but-2-enedioic acid;hydrate?

The IUPAC name of 5-[(1S)-1-amino-2-hydroxyethyl]-N-[(2,4-difluorophenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;(Z)-but-2-enedioic acid;hydrate (CID 24739417) is 5-[(1S)-1-amino-2-hydroxyethyl]-N-[(2,4-difluorophenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;(Z)-but-2-enedioic acid;hydrate.

What is the SMILES notation for 5-[(1S)-1-amino-2-hydroxyethyl]-N-[(2,4-difluorophenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;(Z)-but-2-enedioic acid;hydrate?

The canonical SMILES for 5-[(1S)-1-amino-2-hydroxyethyl]-N-[(2,4-difluorophenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;(Z)-but-2-enedioic acid;hydrate is COc1ccc(-c2nc(C(=O)NCc3ccc(F)cc3F)c([C@@H](N)CO)o2)c2ccc(C(F)(F)F)nc12.O.O=C(O)/C=C\C(=O)O.

What is the InChIKey of 5-[(1S)-1-amino-2-hydroxyethyl]-N-[(2,4-difluorophenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;(Z)-but-2-enedioic acid;hydrate?

The InChIKey is QIQIJODZIPCYSF-UKRGFMECSA-N. The full InChI is InChI=1S/C24H19F5N4O4.C4H4O4.H2O/c1-36-17-6-4-14(13-5-7-18(24(27,28)29)32-19(13)17)23-33-20(21(37-23)16(30)10-34)22(35)31-9-11-2-3-12(25)8-15(11)26;5-3(6)1-2-4(7)8;/h2-8,16,34H,9-10,30H2,1H3,(H,31,35);1-2H,(H,5,6)(H,7,8);1H2/b;2-1-;/t16-;;/m0../s1.

What are the key properties of 5-[(1S)-1-amino-2-hydroxyethyl]-N-[(2,4-difluorophenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;(Z)-but-2-enedioic acid;hydrate?

5-[(1S)-1-amino-2-hydroxyethyl]-N-[(2,4-difluorophenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;(Z)-but-2-enedioic acid;hydrate has a molecular weight of 656.52 g/mol, XLogP of 3.00, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1S)-1-amino-2-hydroxyethyl]-N-[(2,4-difluorophenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;(Z)-but-2-enedioic acid;hydrate is sourced from PubChem (CID 24739417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).