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

C15H14FN3O2 — CID 63296037

IUPAC3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-[(1-methylimidazol-2-yl)methyl]benzamide
SMILESCn1ccnc1CNC(=O)c1ccc(C#CCO)c(F)c1
InChIInChI=1S/C15H14FN3O2/c1-19-7-6-17-14(19)10-18-15(21)12-5-4-11(3-2-8-20)13(16)9-12/h4-7,9,20H,8,10H2,1H3,(H,18,21)
InChIKeyGFUUKIRTBPZOMQ-UHFFFAOYSA-N
MW287.29 g/mol
LogP0.83
Rot. Bonds3

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

3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-[(1-methylimidazol-2-yl)methyl]benzamide (PubChem CID 63296037) has the molecular formula C15H14FN3O2 and a molecular weight of 287.29 g/mol. Its IUPAC name is 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-[(1-methylimidazol-2-yl)methyl]benzamide.

Molecular Properties

Compound Name3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-[(1-methylimidazol-2-yl)methyl]benzamide
PubChem CID63296037
Molecular FormulaC15H14FN3O2
Molecular Weight287.29 g/mol
Exact Mass287.11
IUPAC Name3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-[(1-methylimidazol-2-yl)methyl]benzamide
SMILESCn1ccnc1CNC(=O)c1ccc(C#CCO)c(F)c1
InChIInChI=1S/C15H14FN3O2/c1-19-7-6-17-14(19)10-18-15(21)12-5-4-11(3-2-8-20)13(16)9-12/h4-7,9,20H,8,10H2,1H3,(H,18,21)
InChIKeyGFUUKIRTBPZOMQ-UHFFFAOYSA-N
XLogP0.83
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-fluoro-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 63295986
3-(3-hydroxyprop-1-ynyl)-N-[(1-methylimidazol-2-yl)methyl]pyridine-4-carboxamide
CID 66483848
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]benzamide
CID 106376120
5-chloro-2-fluoro-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 63235961
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(2-methyl-3-pyridinyl)benzamide
CID 79042973
2,3-dimethyl-N-[(1-methylimidazol-2-yl)methyl]quinoxaline-6-carboxamide
CID 110440656
3-bromo-4-chloro-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 113329947
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide
CID 62641767
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
CID 106021758
2-(3-aminoprop-1-ynyl)-5-methyl-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 81112516
N-cyclobutyl-3-fluoro-4-(3-hydroxyprop-1-ynyl)benzamide
CID 62414632
3-cyano-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 55168275

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-[(1-methylimidazol-2-yl)methyl]benzamide?
The IUPAC name of 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-[(1-methylimidazol-2-yl)methyl]benzamide (CID 63296037) is 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-[(1-methylimidazol-2-yl)methyl]benzamide.
What is the SMILES notation for 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-[(1-methylimidazol-2-yl)methyl]benzamide?
The canonical SMILES for 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-[(1-methylimidazol-2-yl)methyl]benzamide is Cn1ccnc1CNC(=O)c1ccc(C#CCO)c(F)c1.
What is the InChIKey of 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-[(1-methylimidazol-2-yl)methyl]benzamide?
The InChIKey is GFUUKIRTBPZOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3O2/c1-19-7-6-17-14(19)10-18-15(21)12-5-4-11(3-2-8-20)13(16)9-12/h4-7,9,20H,8,10H2,1H3,(H,18,21).
What are the key properties of 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-[(1-methylimidazol-2-yl)methyl]benzamide?
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-[(1-methylimidazol-2-yl)methyl]benzamide has a molecular weight of 287.29 g/mol, XLogP of 0.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-[(1-methylimidazol-2-yl)methyl]benzamide is sourced from PubChem (CID 63296037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).