3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-5-[3-(trifluoromethyl)anilino]benzohydrazide

C22H19ClF4N6O3 — CID 58876934

About 3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-5-[3-(trifluoromethyl)anilino]benzohydrazide

3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-5-[3-(trifluoromethyl)anilino]benzohydrazide (PubChem CID 58876934) has the molecular formula C22H19ClF4N6O3 and a molecular weight of 526.88 g/mol. Its IUPAC name is 3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-5-[3-(trifluoromethyl)anilino]benzohydrazide.

Molecular Properties

• Compound Name: 3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-5-[3-(trifluoromethyl)anilino]benzohydrazide
• PubChem CID: 58876934
• Molecular Formula: C22H19ClF4N6O3
• Molecular Weight: 526.88 g/mol
• Exact Mass: 526.11
• IUPAC Name: 3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-5-[3-(trifluoromethyl)anilino]benzohydrazide
• SMILES: O=C(NNc1ncc(F)c(N2CCOCC2)n1)c1cc(Nc2cccc(C(F)(F)F)c2)cc(Cl)c1O
• InChI: InChI=1S/C22H19ClF4N6O3/c23-16-10-14(29-13-3-1-2-12(8-13)22(25,26)27)9-15(18(16)34)20(35)31-32-21-28-11-17(24)19(30-21)33-4-6-36-7-5-33/h1-3,8-11,29,34H,4-7H2,(H,31,35)(H,28,30,32)
• InChIKey: CFODKTALBSLPJQ-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 111.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.88
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-5-[3-(trifluoromethyl)anilino]benzohydrazide?

The IUPAC name of 3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-5-[3-(trifluoromethyl)anilino]benzohydrazide (CID 58876934) is 3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-5-[3-(trifluoromethyl)anilino]benzohydrazide.

What is the SMILES notation for 3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-5-[3-(trifluoromethyl)anilino]benzohydrazide?

The canonical SMILES for 3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-5-[3-(trifluoromethyl)anilino]benzohydrazide is O=C(NNc1ncc(F)c(N2CCOCC2)n1)c1cc(Nc2cccc(C(F)(F)F)c2)cc(Cl)c1O.

What is the InChIKey of 3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-5-[3-(trifluoromethyl)anilino]benzohydrazide?

The InChIKey is CFODKTALBSLPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF4N6O3/c23-16-10-14(29-13-3-1-2-12(8-13)22(25,26)27)9-15(18(16)34)20(35)31-32-21-28-11-17(24)19(30-21)33-4-6-36-7-5-33/h1-3,8-11,29,34H,4-7H2,(H,31,35)(H,28,30,32).

What are the key properties of 3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-5-[3-(trifluoromethyl)anilino]benzohydrazide?

3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-5-[3-(trifluoromethyl)anilino]benzohydrazide has a molecular weight of 526.88 g/mol, XLogP of 4.33, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-5-[3-(trifluoromethyl)anilino]benzohydrazide is sourced from PubChem (CID 58876934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).