3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide

C16H19FN2O2 — CID 106021758

IUPAC3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
SMILESCN1CCCC1CNC(=O)c1ccc(C#CCO)c(F)c1
InChIInChI=1S/C16H19FN2O2/c1-19-8-2-5-14(19)11-18-16(21)13-7-6-12(4-3-9-20)15(17)10-13/h6-7,10,14,20H,2,5,8-9,11H2,1H3,(H,18,21)
InChIKeyFUUQIJPMKFENMD-UHFFFAOYSA-N
MW290.34 g/mol
LogP0.99
Rot. Bonds3

About 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide

3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide (PubChem CID 106021758) has the molecular formula C16H19FN2O2 and a molecular weight of 290.34 g/mol. Its IUPAC name is 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide.

Molecular Properties

Compound Name3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
PubChem CID106021758
Molecular FormulaC16H19FN2O2
Molecular Weight290.34 g/mol
Exact Mass290.14
IUPAC Name3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
SMILESCN1CCCC1CNC(=O)c1ccc(C#CCO)c(F)c1
InChIInChI=1S/C16H19FN2O2/c1-19-8-2-5-14(19)11-18-16(21)13-7-6-12(4-3-9-20)15(17)10-13/h6-7,10,14,20H,2,5,8-9,11H2,1H3,(H,18,21)
InChIKeyFUUQIJPMKFENMD-UHFFFAOYSA-N
XLogP0.99
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(oxan-4-ylmethyl)benzamide
CID 63707253
3-(3-hydroxyprop-1-ynyl)-2-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
CID 106021732
N-cyclobutyl-3-fluoro-4-(3-hydroxyprop-1-ynyl)benzamide
CID 62414632
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1-methylcyclopentyl)benzamide
CID 64686483
4-(ethylamino)-3,5-difluoro-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
CID 106028020
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(3-methylcyclopentyl)benzamide
CID 114550641
4-amino-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
CID 110473663
[(2S,6R)-2,6-dimethylpiperidin-1-yl]-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 104968273
3-chloro-N-(cyclopentylmethyl)-4-(3-hydroxyprop-1-ynyl)benzamide
CID 81290449
3-fluoro-4-(3-hydroxyprop-1-ynyl)benzoic acid
CID 169485195
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 63296037
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxypropyl)benzamide
CID 102700170

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide?
The IUPAC name of 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide (CID 106021758) is 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide.
What is the SMILES notation for 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide?
The canonical SMILES for 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide is CN1CCCC1CNC(=O)c1ccc(C#CCO)c(F)c1.
What is the InChIKey of 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide?
The InChIKey is FUUQIJPMKFENMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O2/c1-19-8-2-5-14(19)11-18-16(21)13-7-6-12(4-3-9-20)15(17)10-13/h6-7,10,14,20H,2,5,8-9,11H2,1H3,(H,18,21).
What are the key properties of 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide?
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide has a molecular weight of 290.34 g/mol, XLogP of 0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide is sourced from PubChem (CID 106021758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).