1-(2-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxamide

C21H21FN2O2 — CID 46532183

IUPAC1-(2-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxamide
SMILESCOc1cccc(CNC(=O)c2cc(C)n(-c3ccccc3F)c2C)c1
InChIInChI=1S/C21H21FN2O2/c1-14-11-18(15(2)24(14)20-10-5-4-9-19(20)22)21(25)23-13-16-7-6-8-17(12-16)26-3/h4-12H,13H2,1-3H3,(H,23,25)
InChIKeyXHRLIEUVOVCHJZ-UHFFFAOYSA-N
MW352.41 g/mol
LogP4.17
Rot. Bonds5

About 1-(2-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxamide

1-(2-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxamide (PubChem CID 46532183) has the molecular formula C21H21FN2O2 and a molecular weight of 352.41 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(2-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxamide
PubChem CID46532183
Molecular FormulaC21H21FN2O2
Molecular Weight352.41 g/mol
Exact Mass352.16
IUPAC Name1-(2-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxamide
SMILESCOc1cccc(CNC(=O)c2cc(C)n(-c3ccccc3F)c2C)c1
InChIInChI=1S/C21H21FN2O2/c1-14-11-18(15(2)24(14)20-10-5-4-9-19(20)22)21(25)23-13-16-7-6-8-17(12-16)26-3/h4-12H,13H2,1-3H3,(H,23,25)
InChIKeyXHRLIEUVOVCHJZ-UHFFFAOYSA-N
XLogP4.17
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

1-(2-fluorophenyl)-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-2,5-dimethylpyrrole-3-carboxamide
CID 55991329
5-chloro-2-fluoro-N-[(3-methoxyphenyl)methyl]benzamide
CID 9088202
2,3,4-trifluoro-N-[(3-methoxyphenyl)methyl]benzamide
CID 110779927
1-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxamide
CID 53149854
1-(3-methoxyphenyl)-2,5-dimethyl-N-[(4-nitrophenyl)methyl]pyrrole-3-carboxamide
CID 55982368
2-iodo-N-[(3-methoxyphenyl)methyl]benzamide
CID 2468432
3-fluoro-N-[(3-methoxyphenyl)methyl]-4-methylbenzamide
CID 9088186
3-bromo-2-fluoro-N-[(3-methoxyphenyl)methyl]benzamide
CID 106544075
5-amino-2-bromo-4-fluoro-N-[(3-methoxyphenyl)methyl]benzamide
CID 62816468
3,4-difluoro-N-[(3-methoxyphenyl)methyl]benzamide
CID 30491738
3-hydroxy-N-[(3-methoxyphenyl)methyl]naphthalene-2-carboxamide
CID 27231686
1-(2-fluorophenyl)-2,5-dimethyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrole-3-carboxamide
CID 46531688

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxamide?
The IUPAC name of 1-(2-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxamide (CID 46532183) is 1-(2-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxamide.
What is the SMILES notation for 1-(2-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxamide?
The canonical SMILES for 1-(2-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxamide is COc1cccc(CNC(=O)c2cc(C)n(-c3ccccc3F)c2C)c1.
What is the InChIKey of 1-(2-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxamide?
The InChIKey is XHRLIEUVOVCHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O2/c1-14-11-18(15(2)24(14)20-10-5-4-9-19(20)22)21(25)23-13-16-7-6-8-17(12-16)26-3/h4-12H,13H2,1-3H3,(H,23,25).
What are the key properties of 1-(2-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxamide?
1-(2-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxamide has a molecular weight of 352.41 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 46532183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).