4-fluoro-N-[C-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-N-phenylcarbonimidoyl]benzamide

C25H24F2N4O — CID 135951158

IUPAC4-fluoro-N-[C-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-N-phenylcarbonimidoyl]benzamide
SMILESO=C(N/C(=N\c1ccccc1)N1CCN(Cc2cccc(F)c2)CC1)c1ccc(F)cc1
InChIInChI=1S/C25H24F2N4O/c26-21-11-9-20(10-12-21)24(32)29-25(28-23-7-2-1-3-8-23)31-15-13-30(14-16-31)18-19-5-4-6-22(27)17-19/h1-12,17H,13-16,18H2,(H,28,29,32)
InChIKeyYPNUJLOTTOBUNV-UHFFFAOYSA-N
MW434.49 g/mol
LogP4.20
Rot. Bonds4

About 4-fluoro-N-[C-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-N-phenylcarbonimidoyl]benzamide

4-fluoro-N-[C-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-N-phenylcarbonimidoyl]benzamide (PubChem CID 135951158) has the molecular formula C25H24F2N4O and a molecular weight of 434.49 g/mol. Its IUPAC name is 4-fluoro-N-[C-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-N-phenylcarbonimidoyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[C-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-N-phenylcarbonimidoyl]benzamide
PubChem CID135951158
Molecular FormulaC25H24F2N4O
Molecular Weight434.49 g/mol
Exact Mass434.19
IUPAC Name4-fluoro-N-[C-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-N-phenylcarbonimidoyl]benzamide
SMILESO=C(N/C(=N\c1ccccc1)N1CCN(Cc2cccc(F)c2)CC1)c1ccc(F)cc1
InChIInChI=1S/C25H24F2N4O/c26-21-11-9-20(10-12-21)24(32)29-25(28-23-7-2-1-3-8-23)31-15-13-30(14-16-31)18-19-5-4-6-22(27)17-19/h1-12,17H,13-16,18H2,(H,28,29,32)
InChIKeyYPNUJLOTTOBUNV-UHFFFAOYSA-N
XLogP4.20
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[C-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-N-phenylcarbonimidoyl]benzamide?
The IUPAC name of 4-fluoro-N-[C-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-N-phenylcarbonimidoyl]benzamide (CID 135951158) is 4-fluoro-N-[C-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-N-phenylcarbonimidoyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[C-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-N-phenylcarbonimidoyl]benzamide?
The canonical SMILES for 4-fluoro-N-[C-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-N-phenylcarbonimidoyl]benzamide is O=C(N/C(=N\c1ccccc1)N1CCN(Cc2cccc(F)c2)CC1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[C-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-N-phenylcarbonimidoyl]benzamide?
The InChIKey is YPNUJLOTTOBUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N4O/c26-21-11-9-20(10-12-21)24(32)29-25(28-23-7-2-1-3-8-23)31-15-13-30(14-16-31)18-19-5-4-6-22(27)17-19/h1-12,17H,13-16,18H2,(H,28,29,32).
What are the key properties of 4-fluoro-N-[C-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-N-phenylcarbonimidoyl]benzamide?
4-fluoro-N-[C-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-N-phenylcarbonimidoyl]benzamide has a molecular weight of 434.49 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[C-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-N-phenylcarbonimidoyl]benzamide is sourced from PubChem (CID 135951158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).