3-fluoro-N-[(3-methylimidazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)benzamide

C17H22FN5O — CID 126804994

IUPAC3-fluoro-N-[(3-methylimidazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)benzamide
SMILESCN1CCN(c2ccc(C(=O)NCc3cncn3C)cc2F)CC1
InChIInChI=1S/C17H22FN5O/c1-21-5-7-23(8-6-21)16-4-3-13(9-15(16)18)17(24)20-11-14-10-19-12-22(14)2/h3-4,9-10,12H,5-8,11H2,1-2H3,(H,20,24)
InChIKeyLQYRLWUUHNCLCM-UHFFFAOYSA-N
MW331.40 g/mol
LogP1.24
Rot. Bonds4

About 3-fluoro-N-[(3-methylimidazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)benzamide

3-fluoro-N-[(3-methylimidazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 126804994) has the molecular formula C17H22FN5O and a molecular weight of 331.40 g/mol. Its IUPAC name is 3-fluoro-N-[(3-methylimidazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound Name3-fluoro-N-[(3-methylimidazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)benzamide
PubChem CID126804994
Molecular FormulaC17H22FN5O
Molecular Weight331.40 g/mol
Exact Mass331.18
IUPAC Name3-fluoro-N-[(3-methylimidazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)benzamide
SMILESCN1CCN(c2ccc(C(=O)NCc3cncn3C)cc2F)CC1
InChIInChI=1S/C17H22FN5O/c1-21-5-7-23(8-6-21)16-4-3-13(9-15(16)18)17(24)20-11-14-10-19-12-22(14)2/h3-4,9-10,12H,5-8,11H2,1-2H3,(H,20,24)
InChIKeyLQYRLWUUHNCLCM-UHFFFAOYSA-N
XLogP1.24
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2,6-dimethylpyrimidin-4-yl)methyl]-3-fluoro-4-(4-methylpiperazin-1-yl)benzamide
CID 126797768
3-fluoro-N-(2-methoxyethyl)-N-methyl-4-(4-methylpiperazin-1-yl)benzamide
CID 166188604
N-[(4-fluorophenyl)methyl]-5-(4-methylpiperazin-1-yl)pyridine-3-carboxamide
CID 109230247
N-[(4-ethylsulfinylphenyl)methyl]-3-fluoro-4-pyrrolidin-1-ylbenzamide
CID 166646443
3-fluoro-4-morpholin-4-yl-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]benzamide
CID 139007780
2-[(3-fluoro-4-morpholin-4-ylbenzoyl)amino]acetic acid
CID 119350129
3-fluoro-N-[[2-(hydroxymethyl)phenyl]methyl]-4-morpholin-4-ylbenzamide
CID 111107185
[(E)-but-2-enyl] 3-fluoro-4-(4-methylpiperazin-1-yl)benzoate
CID 75440106
3-fluoro-N'-hydroxy-4-(4-methylpiperazin-1-yl)benzenecarboximidamide
CID 43658121
4-chloro-2-fluoro-N-[(3-methylimidazol-4-yl)methyl]aniline
CID 66117263
5-(4-fluorophenyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyridine-3-carboxamide
CID 58833091
4-fluoro-3-methoxy-N-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]benzamide
CID 91773799

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(3-methylimidazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of 3-fluoro-N-[(3-methylimidazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)benzamide (CID 126804994) is 3-fluoro-N-[(3-methylimidazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for 3-fluoro-N-[(3-methylimidazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for 3-fluoro-N-[(3-methylimidazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)benzamide is CN1CCN(c2ccc(C(=O)NCc3cncn3C)cc2F)CC1.
What is the InChIKey of 3-fluoro-N-[(3-methylimidazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is LQYRLWUUHNCLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5O/c1-21-5-7-23(8-6-21)16-4-3-13(9-15(16)18)17(24)20-11-14-10-19-12-22(14)2/h3-4,9-10,12H,5-8,11H2,1-2H3,(H,20,24).
What are the key properties of 3-fluoro-N-[(3-methylimidazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)benzamide?
3-fluoro-N-[(3-methylimidazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 331.40 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(3-methylimidazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 126804994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).