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

C14H14F3N3O6 — CID 90149752

IUPACN-(1,1,3,4-tetrahydroxybutan-2-yl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
SMILESO=C(NC(C(O)O)C(O)CO)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C14H14F3N3O6/c15-14(16,17)13-19-10(20-26-13)6-1-3-7(4-2-6)11(23)18-9(12(24)25)8(22)5-21/h1-4,8-9,12,21-22,24-25H,5H2,(H,18,23)
InChIKeyPCQLHPIYOAIDMU-UHFFFAOYSA-N
MW377.28 g/mol
LogP-0.48
Rot. Bonds6

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

N-(1,1,3,4-tetrahydroxybutan-2-yl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (PubChem CID 90149752) has the molecular formula C14H14F3N3O6 and a molecular weight of 377.28 g/mol. Its IUPAC name is N-(1,1,3,4-tetrahydroxybutan-2-yl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.

Molecular Properties

Compound NameN-(1,1,3,4-tetrahydroxybutan-2-yl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
PubChem CID90149752
Molecular FormulaC14H14F3N3O6
Molecular Weight377.28 g/mol
Exact Mass377.08
IUPAC NameN-(1,1,3,4-tetrahydroxybutan-2-yl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
SMILESO=C(NC(C(O)O)C(O)CO)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C14H14F3N3O6/c15-14(16,17)13-19-10(20-26-13)6-1-3-7(4-2-6)11(23)18-9(12(24)25)8(22)5-21/h1-4,8-9,12,21-22,24-25H,5H2,(H,18,23)
InChIKeyPCQLHPIYOAIDMU-UHFFFAOYSA-N
XLogP-0.48
TPSA148.94 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.28
LogP ≤ 5-0.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-pentan-2-yl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 138669517
(2R)-3-methyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]butanoic acid
CID 119368977
N-[1-(diethylamino)-3-methylbutan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 71230858
N-(3-hydroxypropyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 71230893
N'-chloro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzohydrazide
CID 130442122
1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethane-1,2-diol
CID 155192965
4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-N-propan-2-ylbenzamide
CID 138667689
N-cyclopropyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 71230960
N-(2-methylpropylsulfonyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 86812997
3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pentane-2,4-dione
CID 137412256
N-cyclobutyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 71230838
N-[(2R)-1-[benzyl(methyl)amino]propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl](18F)benzamide
CID 163321921

Frequently Asked Questions

What is the IUPAC name of N-(1,1,3,4-tetrahydroxybutan-2-yl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The IUPAC name of N-(1,1,3,4-tetrahydroxybutan-2-yl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (CID 90149752) is N-(1,1,3,4-tetrahydroxybutan-2-yl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.
What is the SMILES notation for N-(1,1,3,4-tetrahydroxybutan-2-yl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The canonical SMILES for N-(1,1,3,4-tetrahydroxybutan-2-yl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is O=C(NC(C(O)O)C(O)CO)c1ccc(-c2noc(C(F)(F)F)n2)cc1.
What is the InChIKey of N-(1,1,3,4-tetrahydroxybutan-2-yl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The InChIKey is PCQLHPIYOAIDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O6/c15-14(16,17)13-19-10(20-26-13)6-1-3-7(4-2-6)11(23)18-9(12(24)25)8(22)5-21/h1-4,8-9,12,21-22,24-25H,5H2,(H,18,23).
What are the key properties of N-(1,1,3,4-tetrahydroxybutan-2-yl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
N-(1,1,3,4-tetrahydroxybutan-2-yl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide has a molecular weight of 377.28 g/mol, XLogP of -0.48, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1,3,4-tetrahydroxybutan-2-yl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is sourced from PubChem (CID 90149752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).