(Z)-2-[bis(4-fluorophenyl)methyl]-3-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]prop-2-enoic acid

C35H25F2N3O3 — CID 53475255

About (Z)-2-[bis(4-fluorophenyl)methyl]-3-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]prop-2-enoic acid

(Z)-2-[bis(4-fluorophenyl)methyl]-3-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]prop-2-enoic acid (PubChem CID 53475255) has the molecular formula C35H25F2N3O3 and a molecular weight of 573.60 g/mol. Its IUPAC name is (Z)-2-[bis(4-fluorophenyl)methyl]-3-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]prop-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-2-[bis(4-fluorophenyl)methyl]-3-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]prop-2-enoic acid
• PubChem CID: 53475255
• Molecular Formula: C35H25F2N3O3
• Molecular Weight: 573.60 g/mol
• Exact Mass: 573.19
• IUPAC Name: (Z)-2-[bis(4-fluorophenyl)methyl]-3-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]prop-2-enoic acid
• SMILES: O=C(O)/C(=C\N=C(/c1ccccc1)c1ccccc1NC(=O)c1ccccn1)C(c1ccc(F)cc1)c1ccc(F)cc1
• InChI: InChI=1S/C35H25F2N3O3/c36-26-17-13-23(14-18-26)32(24-15-19-27(37)20-16-24)29(35(42)43)22-39-33(25-8-2-1-3-9-25)28-10-4-5-11-30(28)40-34(41)31-12-6-7-21-38-31/h1-22,32H,(H,40,41)(H,42,43)/b29-22-,39-33+
• InChIKey: XNQREUXCTISEHS-VDGREMDSSA-N
• XLogP: 7.25
• TPSA: 91.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.60
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[bis(4-fluorophenyl)methyl]-3-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]prop-2-enoic acid?

The IUPAC name of (Z)-2-[bis(4-fluorophenyl)methyl]-3-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]prop-2-enoic acid (CID 53475255) is (Z)-2-[bis(4-fluorophenyl)methyl]-3-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]prop-2-enoic acid.

What is the SMILES notation for (Z)-2-[bis(4-fluorophenyl)methyl]-3-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]prop-2-enoic acid?

The canonical SMILES for (Z)-2-[bis(4-fluorophenyl)methyl]-3-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]prop-2-enoic acid is O=C(O)/C(=C\N=C(/c1ccccc1)c1ccccc1NC(=O)c1ccccn1)C(c1ccc(F)cc1)c1ccc(F)cc1.

What is the InChIKey of (Z)-2-[bis(4-fluorophenyl)methyl]-3-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]prop-2-enoic acid?

The InChIKey is XNQREUXCTISEHS-VDGREMDSSA-N. The full InChI is InChI=1S/C35H25F2N3O3/c36-26-17-13-23(14-18-26)32(24-15-19-27(37)20-16-24)29(35(42)43)22-39-33(25-8-2-1-3-9-25)28-10-4-5-11-30(28)40-34(41)31-12-6-7-21-38-31/h1-22,32H,(H,40,41)(H,42,43)/b29-22-,39-33+.

What are the key properties of (Z)-2-[bis(4-fluorophenyl)methyl]-3-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]prop-2-enoic acid?

(Z)-2-[bis(4-fluorophenyl)methyl]-3-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]prop-2-enoic acid has a molecular weight of 573.60 g/mol, XLogP of 7.25, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-[bis(4-fluorophenyl)methyl]-3-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]prop-2-enoic acid is sourced from PubChem (CID 53475255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).