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

C35H25F2N3O3 — CID 53475255

IUPAC(Z)-2-[bis(4-fluorophenyl)methyl]-3-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]prop-2-enoic acid
SMILESO=C(O)/C(=C\N=C(/c1ccccc1)c1ccccc1NC(=O)c1ccccn1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=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+
InChIKeyXNQREUXCTISEHS-VDGREMDSSA-N
MW573.60 g/mol
LogP7.25
Rot. Bonds9

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 CID53475255
Molecular FormulaC35H25F2N3O3
Molecular Weight573.60 g/mol
Exact Mass573.19
IUPAC Name(Z)-2-[bis(4-fluorophenyl)methyl]-3-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]prop-2-enoic acid
SMILESO=C(O)/C(=C\N=C(/c1ccccc1)c1ccccc1NC(=O)c1ccccn1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=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+
InChIKeyXNQREUXCTISEHS-VDGREMDSSA-N
XLogP7.25
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.60
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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).