N-(3-hydroxypropyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

C13H12F3N3O3 — CID 71230893

IUPACN-(3-hydroxypropyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
SMILESO=C(NCCCO)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C13H12F3N3O3/c14-13(15,16)12-18-10(19-22-12)8-2-4-9(5-3-8)11(21)17-6-1-7-20/h2-5,20H,1,6-7H2,(H,17,21)
InChIKeySMEQBYBFXSFEFT-UHFFFAOYSA-N
MW315.25 g/mol
LogP1.87
Rot. Bonds5

About N-(3-hydroxypropyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

N-(3-hydroxypropyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (PubChem CID 71230893) has the molecular formula C13H12F3N3O3 and a molecular weight of 315.25 g/mol. Its IUPAC name is N-(3-hydroxypropyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.

Molecular Properties

Compound NameN-(3-hydroxypropyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
PubChem CID71230893
Molecular FormulaC13H12F3N3O3
Molecular Weight315.25 g/mol
Exact Mass315.08
IUPAC NameN-(3-hydroxypropyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
SMILESO=C(NCCCO)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C13H12F3N3O3/c14-13(15,16)12-18-10(19-22-12)8-2-4-9(5-3-8)11(21)17-6-1-7-20/h2-5,20H,1,6-7H2,(H,17,21)
InChIKeySMEQBYBFXSFEFT-UHFFFAOYSA-N
XLogP1.87
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-ethoxypropyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 138489886
N-(2-phenylsulfanylethyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 86777421
N-cyclopropyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 71230960
N'-chloro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzohydrazide
CID 130442122
N-cyclobutyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 71230838
N-(2-hydroxyethyl)-N-methyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 71230955
N-(1,1,3,4-tetrahydroxybutan-2-yl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 90149752
N-cyclooctyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 138489709
N-[(Z)-methoxyiminomethyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 159324725
N-pentan-2-yl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 138669517
N-[[(3S)-morpholin-3-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 129307656
N-[(2Z)-2-propan-2-yloxyiminoethyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 138629876

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxypropyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The IUPAC name of N-(3-hydroxypropyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (CID 71230893) is N-(3-hydroxypropyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.
What is the SMILES notation for N-(3-hydroxypropyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The canonical SMILES for N-(3-hydroxypropyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is O=C(NCCCO)c1ccc(-c2noc(C(F)(F)F)n2)cc1.
What is the InChIKey of N-(3-hydroxypropyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The InChIKey is SMEQBYBFXSFEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O3/c14-13(15,16)12-18-10(19-22-12)8-2-4-9(5-3-8)11(21)17-6-1-7-20/h2-5,20H,1,6-7H2,(H,17,21).
What are the key properties of N-(3-hydroxypropyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
N-(3-hydroxypropyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide has a molecular weight of 315.25 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxypropyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is sourced from PubChem (CID 71230893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).