2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide

C13H10FN3O3 — CID 106406637

IUPAC2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
SMILESO=C(NCc1ncon1)c1cc(C#CCO)ccc1F
InChIInChI=1S/C13H10FN3O3/c14-11-4-3-9(2-1-5-18)6-10(11)13(19)15-7-12-16-8-20-17-12/h3-4,6,8,18H,5,7H2,(H,15,19)
InChIKeyIKFZUESLAPHFMJ-UHFFFAOYSA-N
MW275.24 g/mol
LogP0.48
Rot. Bonds3

About 2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide

2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide (PubChem CID 106406637) has the molecular formula C13H10FN3O3 and a molecular weight of 275.24 g/mol. Its IUPAC name is 2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
PubChem CID106406637
Molecular FormulaC13H10FN3O3
Molecular Weight275.24 g/mol
Exact Mass275.07
IUPAC Name2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
SMILESO=C(NCc1ncon1)c1cc(C#CCO)ccc1F
InChIInChI=1S/C13H10FN3O3/c14-11-4-3-9(2-1-5-18)6-10(11)13(19)15-7-12-16-8-20-17-12/h3-4,6,8,18H,5,7H2,(H,15,19)
InChIKeyIKFZUESLAPHFMJ-UHFFFAOYSA-N
XLogP0.48
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.24
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(3-aminoprop-1-ynyl)-2-fluoro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
CID 106406855
2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
CID 106406568
3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
CID 106406647
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
CID 106406620
N-(4-amino-4-oxobutyl)-2-fluoro-5-(3-hydroxyprop-1-ynyl)benzamide
CID 60864702
2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-(3-methoxypropyl)benzamide
CID 60820953
2-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)benzoyl]amino]ethyl carbamate
CID 83203645
2-amino-3-fluoro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
CID 106397156
2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-(4-methyl-2-pyridinyl)benzamide
CID 60820829
2,5-dihydroxy-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
CID 114183970
N-benzyl-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzamide
CID 60817211
5-bromo-2-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
CID 106399961

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide?
The IUPAC name of 2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide (CID 106406637) is 2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide.
What is the SMILES notation for 2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide?
The canonical SMILES for 2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide is O=C(NCc1ncon1)c1cc(C#CCO)ccc1F.
What is the InChIKey of 2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide?
The InChIKey is IKFZUESLAPHFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3O3/c14-11-4-3-9(2-1-5-18)6-10(11)13(19)15-7-12-16-8-20-17-12/h3-4,6,8,18H,5,7H2,(H,15,19).
What are the key properties of 2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide?
2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide has a molecular weight of 275.24 g/mol, XLogP of 0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide is sourced from PubChem (CID 106406637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).