4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]benzamide

C15H14FN3O2 — CID 65231720

IUPAC4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]benzamide
SMILESO=C(NCCc1cnc[nH]1)c1ccc(F)cc1C#CCO
InChIInChI=1S/C15H14FN3O2/c16-12-3-4-14(11(8-12)2-1-7-20)15(21)18-6-5-13-9-17-10-19-13/h3-4,8-10,20H,5-7H2,(H,17,19)(H,18,21)
InChIKeyFPXCSQNJFALOTC-UHFFFAOYSA-N
MW287.29 g/mol
LogP0.87
Rot. Bonds4

About 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]benzamide

4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]benzamide (PubChem CID 65231720) has the molecular formula C15H14FN3O2 and a molecular weight of 287.29 g/mol. Its IUPAC name is 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]benzamide
PubChem CID65231720
Molecular FormulaC15H14FN3O2
Molecular Weight287.29 g/mol
Exact Mass287.11
IUPAC Name4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]benzamide
SMILESO=C(NCCc1cnc[nH]1)c1ccc(F)cc1C#CCO
InChIInChI=1S/C15H14FN3O2/c16-12-3-4-14(11(8-12)2-1-7-20)15(21)18-6-5-13-9-17-10-19-13/h3-4,8-10,20H,5-7H2,(H,17,19)(H,18,21)
InChIKeyFPXCSQNJFALOTC-UHFFFAOYSA-N
XLogP0.87
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-aminoprop-1-ynyl)-4-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzamide
CID 65231306
2-(3-hydroxyprop-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]benzamide
CID 65231168
4-chloro-2-ethynyl-N-[2-(1H-imidazol-5-yl)ethyl]benzamide
CID 87493952
N-(3-amino-3-oxopropyl)-4-fluoro-2-(3-hydroxyprop-1-ynyl)benzamide
CID 60821465
4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylpropyl)benzamide
CID 63960542
3-(3-aminoprop-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]pyridine-4-carboxamide
CID 66472455
N-(3-ethoxypropyl)-4-fluoro-2-(3-hydroxyprop-1-ynyl)benzamide
CID 60816580
4,5-difluoro-N-[2-(1H-imidazol-5-yl)ethyl]-2-nitrobenzamide
CID 65232187
5-amino-2-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzamide
CID 65230532
2-amino-5-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]pyridine-3-carboxamide
CID 114035047
4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(1,2-oxazol-5-ylmethyl)benzamide
CID 106422360
N-[2-[cyclopropyl(methyl)amino]ethyl]-4-fluoro-2-(3-hydroxyprop-1-ynyl)benzamide
CID 62978558

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]benzamide?
The IUPAC name of 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]benzamide (CID 65231720) is 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]benzamide.
What is the SMILES notation for 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]benzamide?
The canonical SMILES for 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]benzamide is O=C(NCCc1cnc[nH]1)c1ccc(F)cc1C#CCO.
What is the InChIKey of 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]benzamide?
The InChIKey is FPXCSQNJFALOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3O2/c16-12-3-4-14(11(8-12)2-1-7-20)15(21)18-6-5-13-9-17-10-19-13/h3-4,8-10,20H,5-7H2,(H,17,19)(H,18,21).
What are the key properties of 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]benzamide?
4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]benzamide has a molecular weight of 287.29 g/mol, XLogP of 0.87, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]benzamide is sourced from PubChem (CID 65231720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).