3-chloro-5-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-hydroxy-N-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]benzamide

C24H21ClF4N6O3 — CID 143471080

About 3-chloro-5-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-hydroxy-N-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]benzamide

3-chloro-5-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-hydroxy-N-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]benzamide (PubChem CID 143471080) has the molecular formula C24H21ClF4N6O3 and a molecular weight of 552.92 g/mol. Its IUPAC name is 3-chloro-5-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-hydroxy-N-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-5-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-hydroxy-N-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]benzamide
• PubChem CID: 143471080
• Molecular Formula: C24H21ClF4N6O3
• Molecular Weight: 552.92 g/mol
• Exact Mass: 552.13
• IUPAC Name: 3-chloro-5-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-hydroxy-N-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]benzamide
• SMILES: O=C(NC1=CCC=CC(C(F)(F)F)=C1)c1cc(Cl)c(O)c(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)c1
• InChI: InChI=1S/C24H21ClF4N6O3/c25-18-10-14(22(37)32-17-4-2-1-3-16(11-17)24(27,28)29)9-15(20(18)36)12-31-34-23-30-13-19(26)21(33-23)35-5-7-38-8-6-35/h1,3-4,9-13,36H,2,5-8H2,(H,32,37)(H,30,33,34)/b31-12-
• InChIKey: BEOGLTCMVWLLBI-HCNMGLPWSA-N
• XLogP: 4.32
• TPSA: 111.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.92
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-hydroxy-N-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]benzamide?

The IUPAC name of 3-chloro-5-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-hydroxy-N-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]benzamide (CID 143471080) is 3-chloro-5-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-hydroxy-N-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]benzamide.

What is the SMILES notation for 3-chloro-5-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-hydroxy-N-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]benzamide?

The canonical SMILES for 3-chloro-5-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-hydroxy-N-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]benzamide is O=C(NC1=CCC=CC(C(F)(F)F)=C1)c1cc(Cl)c(O)c(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)c1.

What is the InChIKey of 3-chloro-5-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-hydroxy-N-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]benzamide?

The InChIKey is BEOGLTCMVWLLBI-HCNMGLPWSA-N. The full InChI is InChI=1S/C24H21ClF4N6O3/c25-18-10-14(22(37)32-17-4-2-1-3-16(11-17)24(27,28)29)9-15(20(18)36)12-31-34-23-30-13-19(26)21(33-23)35-5-7-38-8-6-35/h1,3-4,9-13,36H,2,5-8H2,(H,32,37)(H,30,33,34)/b31-12-.

What are the key properties of 3-chloro-5-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-hydroxy-N-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]benzamide?

3-chloro-5-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-hydroxy-N-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]benzamide has a molecular weight of 552.92 g/mol, XLogP of 4.32, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-hydroxy-N-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]benzamide is sourced from PubChem (CID 143471080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).