4-fluoro-N-[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methylphenyl)carbonimidoyl]benzamide

C26H27FN4O2 — CID 135951152

IUPAC4-fluoro-N-[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methylphenyl)carbonimidoyl]benzamide
SMILESCOc1ccccc1N1CCN(/C(=N/c2cccc(C)c2)NC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C26H27FN4O2/c1-19-6-5-7-22(18-19)28-26(29-25(32)20-10-12-21(27)13-11-20)31-16-14-30(15-17-31)23-8-3-4-9-24(23)33-2/h3-13,18H,14-17H2,1-2H3,(H,28,29,32)
InChIKeySJRYRKYGAOWQLH-UHFFFAOYSA-N
MW446.53 g/mol
LogP4.38
Rot. Bonds4

About 4-fluoro-N-[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methylphenyl)carbonimidoyl]benzamide

4-fluoro-N-[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methylphenyl)carbonimidoyl]benzamide (PubChem CID 135951152) has the molecular formula C26H27FN4O2 and a molecular weight of 446.53 g/mol. Its IUPAC name is 4-fluoro-N-[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methylphenyl)carbonimidoyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methylphenyl)carbonimidoyl]benzamide
PubChem CID135951152
Molecular FormulaC26H27FN4O2
Molecular Weight446.53 g/mol
Exact Mass446.21
IUPAC Name4-fluoro-N-[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methylphenyl)carbonimidoyl]benzamide
SMILESCOc1ccccc1N1CCN(/C(=N/c2cccc(C)c2)NC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C26H27FN4O2/c1-19-6-5-7-22(18-19)28-26(29-25(32)20-10-12-21(27)13-11-20)31-16-14-30(15-17-31)23-8-3-4-9-24(23)33-2/h3-13,18H,14-17H2,1-2H3,(H,28,29,32)
InChIKeySJRYRKYGAOWQLH-UHFFFAOYSA-N
XLogP4.38
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methylphenyl)carbonimidoyl]benzamide?
The IUPAC name of 4-fluoro-N-[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methylphenyl)carbonimidoyl]benzamide (CID 135951152) is 4-fluoro-N-[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methylphenyl)carbonimidoyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methylphenyl)carbonimidoyl]benzamide?
The canonical SMILES for 4-fluoro-N-[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methylphenyl)carbonimidoyl]benzamide is COc1ccccc1N1CCN(/C(=N/c2cccc(C)c2)NC(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 4-fluoro-N-[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methylphenyl)carbonimidoyl]benzamide?
The InChIKey is SJRYRKYGAOWQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O2/c1-19-6-5-7-22(18-19)28-26(29-25(32)20-10-12-21(27)13-11-20)31-16-14-30(15-17-31)23-8-3-4-9-24(23)33-2/h3-13,18H,14-17H2,1-2H3,(H,28,29,32).
What are the key properties of 4-fluoro-N-[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methylphenyl)carbonimidoyl]benzamide?
4-fluoro-N-[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methylphenyl)carbonimidoyl]benzamide has a molecular weight of 446.53 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methylphenyl)carbonimidoyl]benzamide is sourced from PubChem (CID 135951152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).