4-[5-[bromo(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-(1-ethylpyrrolidin-3-yl)-2-fluorobenzamide

C16H16BrF3N4O2 — CID 164881545

IUPAC4-[5-[bromo(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-(1-ethylpyrrolidin-3-yl)-2-fluorobenzamide
SMILESCCN1CCC(NC(=O)c2ccc(-c3noc(C(F)(F)Br)n3)cc2F)C1
InChIInChI=1S/C16H16BrF3N4O2/c1-2-24-6-5-10(8-24)21-14(25)11-4-3-9(7-12(11)18)13-22-15(26-23-13)16(17,19)20/h3-4,7,10H,2,5-6,8H2,1H3,(H,21,25)
InChIKeyZTMFUPYVIKKMCM-UHFFFAOYSA-N
MW433.23 g/mol
LogP3.14
Rot. Bonds5

About 4-[5-[bromo(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-(1-ethylpyrrolidin-3-yl)-2-fluorobenzamide

4-[5-[bromo(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-(1-ethylpyrrolidin-3-yl)-2-fluorobenzamide (PubChem CID 164881545) has the molecular formula C16H16BrF3N4O2 and a molecular weight of 433.23 g/mol. Its IUPAC name is 4-[5-[bromo(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-(1-ethylpyrrolidin-3-yl)-2-fluorobenzamide.

Molecular Properties

Compound Name4-[5-[bromo(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-(1-ethylpyrrolidin-3-yl)-2-fluorobenzamide
PubChem CID164881545
Molecular FormulaC16H16BrF3N4O2
Molecular Weight433.23 g/mol
Exact Mass432.04
IUPAC Name4-[5-[bromo(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-(1-ethylpyrrolidin-3-yl)-2-fluorobenzamide
SMILESCCN1CCC(NC(=O)c2ccc(-c3noc(C(F)(F)Br)n3)cc2F)C1
InChIInChI=1S/C16H16BrF3N4O2/c1-2-24-6-5-10(8-24)21-14(25)11-4-3-9(7-12(11)18)13-22-15(26-23-13)16(17,19)20/h3-4,7,10H,2,5-6,8H2,1H3,(H,21,25)
InChIKeyZTMFUPYVIKKMCM-UHFFFAOYSA-N
XLogP3.14
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.23
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1-benzylpiperidin-4-yl)-2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 138489850
tert-butyl 3-[[4-[5-[difluoro(fluorosulfanyl)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoyl]amino]pyrrolidine-1-carboxylate
CID 164881495
N-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 164881614
N-(1-ethylpiperidin-4-yl)-2,4-difluorobenzamide
CID 36811979
2-fluoro-N-(2-methylprop-2-enyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 166876065
2-fluoro-N-(4-methoxypyrrolidin-3-yl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 131987112
2-fluoro-N-prop-2-enyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 138489832
2-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 144507683
5-amino-N-(1-ethylpiperidin-4-yl)-2-fluorobenzamide
CID 61138909
N-(1-benzylpiperidin-3-yl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 164881543
N-[(2R)-1-[ethyl(methyl)amino]propan-2-yl]-2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 71230843
2-fluoro-N-[(2,2,3,3-tetrafluorocyclobutyl)methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 138489768

Frequently Asked Questions

What is the IUPAC name of 4-[5-[bromo(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-(1-ethylpyrrolidin-3-yl)-2-fluorobenzamide?
The IUPAC name of 4-[5-[bromo(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-(1-ethylpyrrolidin-3-yl)-2-fluorobenzamide (CID 164881545) is 4-[5-[bromo(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-(1-ethylpyrrolidin-3-yl)-2-fluorobenzamide.
What is the SMILES notation for 4-[5-[bromo(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-(1-ethylpyrrolidin-3-yl)-2-fluorobenzamide?
The canonical SMILES for 4-[5-[bromo(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-(1-ethylpyrrolidin-3-yl)-2-fluorobenzamide is CCN1CCC(NC(=O)c2ccc(-c3noc(C(F)(F)Br)n3)cc2F)C1.
What is the InChIKey of 4-[5-[bromo(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-(1-ethylpyrrolidin-3-yl)-2-fluorobenzamide?
The InChIKey is ZTMFUPYVIKKMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF3N4O2/c1-2-24-6-5-10(8-24)21-14(25)11-4-3-9(7-12(11)18)13-22-15(26-23-13)16(17,19)20/h3-4,7,10H,2,5-6,8H2,1H3,(H,21,25).
What are the key properties of 4-[5-[bromo(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-(1-ethylpyrrolidin-3-yl)-2-fluorobenzamide?
4-[5-[bromo(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-(1-ethylpyrrolidin-3-yl)-2-fluorobenzamide has a molecular weight of 433.23 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[bromo(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-(1-ethylpyrrolidin-3-yl)-2-fluorobenzamide is sourced from PubChem (CID 164881545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).