2-fluoro-N-[(E)-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylideneamino]benzamide

C20H18FN3O2 — CID 50856631

IUPAC2-fluoro-N-[(E)-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylideneamino]benzamide
SMILESCOc1ccc(-n2c(C)ccc2/C=N/NC(=O)c2ccccc2F)cc1
InChIInChI=1S/C20H18FN3O2/c1-14-7-8-16(24(14)15-9-11-17(26-2)12-10-15)13-22-23-20(25)18-5-3-4-6-19(18)21/h3-13H,1-2H3,(H,23,25)/b22-13+
InChIKeyDRAUDGOZQRIFCI-LPYMAVHISA-N
MW351.38 g/mol
LogP3.70
Rot. Bonds5

About 2-fluoro-N-[(E)-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylideneamino]benzamide

2-fluoro-N-[(E)-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylideneamino]benzamide (PubChem CID 50856631) has the molecular formula C20H18FN3O2 and a molecular weight of 351.38 g/mol. Its IUPAC name is 2-fluoro-N-[(E)-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[(E)-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylideneamino]benzamide
PubChem CID50856631
Molecular FormulaC20H18FN3O2
Molecular Weight351.38 g/mol
Exact Mass351.14
IUPAC Name2-fluoro-N-[(E)-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylideneamino]benzamide
SMILESCOc1ccc(-n2c(C)ccc2/C=N/NC(=O)c2ccccc2F)cc1
InChIInChI=1S/C20H18FN3O2/c1-14-7-8-16(24(14)15-9-11-17(26-2)12-10-15)13-22-23-20(25)18-5-3-4-6-19(18)21/h3-13H,1-2H3,(H,23,25)/b22-13+
InChIKeyDRAUDGOZQRIFCI-LPYMAVHISA-N
XLogP3.70
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylideneamino]benzamide
CID 50856591
4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-(5-methyl-1-phenylpyrrol-2-yl)methylideneamino]benzamide
CID 50856364
5-bromo-N-[(Z)-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylideneamino]-1-benzofuran-2-carboxamide
CID 50856969
2-fluoro-N-[(Z)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 9236351
[(E)-(5-methyl-1-phenylpyrrol-2-yl)methylideneamino]urea
CID 50855920
N-[(Z)-[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 126377343
2-fluoro-N-[(E)-(5-methylfuran-2-yl)methylideneamino]benzamide
CID 6907963
2-fluoro-N-[1-(4-methoxyphenyl)ethylideneamino]benzamide
CID 4200169
2-fluoro-N-[(5-methylfuran-2-yl)methylideneamino]benzamide
CID 757986
N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-fluorobenzamide
CID 6009117
2-fluoro-N-[(2-fluorophenyl)methylideneamino]benzamide
CID 2593233
N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-fluorobenzamide
CID 6907962

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(E)-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylideneamino]benzamide?
The IUPAC name of 2-fluoro-N-[(E)-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylideneamino]benzamide (CID 50856631) is 2-fluoro-N-[(E)-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylideneamino]benzamide.
What is the SMILES notation for 2-fluoro-N-[(E)-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylideneamino]benzamide?
The canonical SMILES for 2-fluoro-N-[(E)-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylideneamino]benzamide is COc1ccc(-n2c(C)ccc2/C=N/NC(=O)c2ccccc2F)cc1.
What is the InChIKey of 2-fluoro-N-[(E)-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylideneamino]benzamide?
The InChIKey is DRAUDGOZQRIFCI-LPYMAVHISA-N. The full InChI is InChI=1S/C20H18FN3O2/c1-14-7-8-16(24(14)15-9-11-17(26-2)12-10-15)13-22-23-20(25)18-5-3-4-6-19(18)21/h3-13H,1-2H3,(H,23,25)/b22-13+.
What are the key properties of 2-fluoro-N-[(E)-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylideneamino]benzamide?
2-fluoro-N-[(E)-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylideneamino]benzamide has a molecular weight of 351.38 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(E)-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylideneamino]benzamide is sourced from PubChem (CID 50856631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).