2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzamide

C15H14FN3O2 — CID 64517937

IUPAC2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzamide
SMILESCN(Cc1ncc[nH]1)C(=O)c1cc(C#CCO)ccc1F
InChIInChI=1S/C15H14FN3O2/c1-19(10-14-17-6-7-18-14)15(21)12-9-11(3-2-8-20)4-5-13(12)16/h4-7,9,20H,8,10H2,1H3,(H,17,18)
InChIKeyFCEVQHGBNBRHMR-UHFFFAOYSA-N
MW287.29 g/mol
LogP1.16
Rot. Bonds3

About 2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzamide

2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzamide (PubChem CID 64517937) has the molecular formula C15H14FN3O2 and a molecular weight of 287.29 g/mol. Its IUPAC name is 2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzamide.

Molecular Properties

Compound Name2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzamide
PubChem CID64517937
Molecular FormulaC15H14FN3O2
Molecular Weight287.29 g/mol
Exact Mass287.11
IUPAC Name2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzamide
SMILESCN(Cc1ncc[nH]1)C(=O)c1cc(C#CCO)ccc1F
InChIInChI=1S/C15H14FN3O2/c1-19(10-14-17-6-7-18-14)15(21)12-9-11(3-2-8-20)4-5-13(12)16/h4-7,9,20H,8,10H2,1H3,(H,17,18)
InChIKeyFCEVQHGBNBRHMR-UHFFFAOYSA-N
XLogP1.16
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 51.16
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

2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-methyl-N-propylbenzamide
CID 54921810
N-[2-(dimethylamino)-2-oxoethyl]-2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-methylbenzamide
CID 60821001
2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylsulfonylethyl)benzamide
CID 79845719
4-bromo-2-fluoro-N-(1H-imidazol-2-ylmethyl)-N-methylbenzamide
CID 63940212
2-amino-4-chloro-N-(1H-imidazol-2-ylmethyl)-N-methylbenzamide
CID 64510774
2-fluoro-5-(3-hydroxyprop-1-ynyl)-N,N-dipropylbenzamide
CID 60816909
4,5-difluoro-N-(1H-imidazol-2-ylmethyl)-N-methyl-2-nitrobenzamide
CID 64511500
N-ethyl-2-fluoro-N-(2-hydroxyethyl)-5-(3-hydroxyprop-1-ynyl)benzamide
CID 54880306
N-butan-2-yl-2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-methylbenzamide
CID 54921765
2-fluoro-N-(1H-imidazol-2-ylmethyl)-N-methylpyridine-4-carboxamide
CID 63929110
2-hydroxy-N-(1H-imidazol-2-ylmethyl)-N,5-dimethylbenzamide
CID 63929949
4-hydroxy-N-(1H-imidazol-2-ylmethyl)-N,2-dimethylbenzamide
CID 113341404

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzamide?
The IUPAC name of 2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzamide (CID 64517937) is 2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzamide.
What is the SMILES notation for 2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzamide?
The canonical SMILES for 2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzamide is CN(Cc1ncc[nH]1)C(=O)c1cc(C#CCO)ccc1F.
What is the InChIKey of 2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzamide?
The InChIKey is FCEVQHGBNBRHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3O2/c1-19(10-14-17-6-7-18-14)15(21)12-9-11(3-2-8-20)4-5-13(12)16/h4-7,9,20H,8,10H2,1H3,(H,17,18).
What are the key properties of 2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzamide?
2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzamide has a molecular weight of 287.29 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzamide is sourced from PubChem (CID 64517937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).