4-fluoro-N-[(E)-[1-[(2-morpholin-4-yl-5-phenyl-3-pyridinyl)methyl]triazol-4-yl]methylideneamino]benzamide

C26H24FN7O2 — CID 118735836

IUPAC4-fluoro-N-[(E)-[1-[(2-morpholin-4-yl-5-phenyl-3-pyridinyl)methyl]triazol-4-yl]methylideneamino]benzamide
SMILESO=C(N/N=C/c1cn(Cc2cc(-c3ccccc3)cnc2N2CCOCC2)nn1)c1ccc(F)cc1
InChIInChI=1S/C26H24FN7O2/c27-23-8-6-20(7-9-23)26(35)31-29-16-24-18-34(32-30-24)17-22-14-21(19-4-2-1-3-5-19)15-28-25(22)33-10-12-36-13-11-33/h1-9,14-16,18H,10-13,17H2,(H,31,35)/b29-16+
InChIKeyVHYNDWJYHHVPFZ-MUFRIFMGSA-N
MW485.52 g/mol
LogP3.13
Rot. Bonds7

About 4-fluoro-N-[(E)-[1-[(2-morpholin-4-yl-5-phenyl-3-pyridinyl)methyl]triazol-4-yl]methylideneamino]benzamide

4-fluoro-N-[(E)-[1-[(2-morpholin-4-yl-5-phenyl-3-pyridinyl)methyl]triazol-4-yl]methylideneamino]benzamide (PubChem CID 118735836) has the molecular formula C26H24FN7O2 and a molecular weight of 485.52 g/mol. Its IUPAC name is 4-fluoro-N-[(E)-[1-[(2-morpholin-4-yl-5-phenyl-3-pyridinyl)methyl]triazol-4-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[(E)-[1-[(2-morpholin-4-yl-5-phenyl-3-pyridinyl)methyl]triazol-4-yl]methylideneamino]benzamide
PubChem CID118735836
Molecular FormulaC26H24FN7O2
Molecular Weight485.52 g/mol
Exact Mass485.20
IUPAC Name4-fluoro-N-[(E)-[1-[(2-morpholin-4-yl-5-phenyl-3-pyridinyl)methyl]triazol-4-yl]methylideneamino]benzamide
SMILESO=C(N/N=C/c1cn(Cc2cc(-c3ccccc3)cnc2N2CCOCC2)nn1)c1ccc(F)cc1
InChIInChI=1S/C26H24FN7O2/c27-23-8-6-20(7-9-23)26(35)31-29-16-24-18-34(32-30-24)17-22-14-21(19-4-2-1-3-5-19)15-28-25(22)33-10-12-36-13-11-33/h1-9,14-16,18H,10-13,17H2,(H,31,35)/b29-16+
InChIKeyVHYNDWJYHHVPFZ-MUFRIFMGSA-N
XLogP3.13
TPSA97.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(E)-[1-[(2-morpholin-4-yl-5-phenyl-3-pyridinyl)methyl]triazol-4-yl]methylideneamino]benzamide?
The IUPAC name of 4-fluoro-N-[(E)-[1-[(2-morpholin-4-yl-5-phenyl-3-pyridinyl)methyl]triazol-4-yl]methylideneamino]benzamide (CID 118735836) is 4-fluoro-N-[(E)-[1-[(2-morpholin-4-yl-5-phenyl-3-pyridinyl)methyl]triazol-4-yl]methylideneamino]benzamide.
What is the SMILES notation for 4-fluoro-N-[(E)-[1-[(2-morpholin-4-yl-5-phenyl-3-pyridinyl)methyl]triazol-4-yl]methylideneamino]benzamide?
The canonical SMILES for 4-fluoro-N-[(E)-[1-[(2-morpholin-4-yl-5-phenyl-3-pyridinyl)methyl]triazol-4-yl]methylideneamino]benzamide is O=C(N/N=C/c1cn(Cc2cc(-c3ccccc3)cnc2N2CCOCC2)nn1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[(E)-[1-[(2-morpholin-4-yl-5-phenyl-3-pyridinyl)methyl]triazol-4-yl]methylideneamino]benzamide?
The InChIKey is VHYNDWJYHHVPFZ-MUFRIFMGSA-N. The full InChI is InChI=1S/C26H24FN7O2/c27-23-8-6-20(7-9-23)26(35)31-29-16-24-18-34(32-30-24)17-22-14-21(19-4-2-1-3-5-19)15-28-25(22)33-10-12-36-13-11-33/h1-9,14-16,18H,10-13,17H2,(H,31,35)/b29-16+.
What are the key properties of 4-fluoro-N-[(E)-[1-[(2-morpholin-4-yl-5-phenyl-3-pyridinyl)methyl]triazol-4-yl]methylideneamino]benzamide?
4-fluoro-N-[(E)-[1-[(2-morpholin-4-yl-5-phenyl-3-pyridinyl)methyl]triazol-4-yl]methylideneamino]benzamide has a molecular weight of 485.52 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(E)-[1-[(2-morpholin-4-yl-5-phenyl-3-pyridinyl)methyl]triazol-4-yl]methylideneamino]benzamide is sourced from PubChem (CID 118735836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).