3-phenyl-5-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propyl]-1,2,4-oxadiazole

C17H21F3N4O — CID 52544370

IUPAC3-phenyl-5-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propyl]-1,2,4-oxadiazole
SMILESFC(F)(F)CN1CCN(CCCc2nc(-c3ccccc3)no2)CC1
InChIInChI=1S/C17H21F3N4O/c18-17(19,20)13-24-11-9-23(10-12-24)8-4-7-15-21-16(22-25-15)14-5-2-1-3-6-14/h1-3,5-6H,4,7-13H2
InChIKeyWZBVLPBYAGBWFF-UHFFFAOYSA-N
MW354.38 g/mol
LogP2.85
Rot. Bonds6

About 3-phenyl-5-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propyl]-1,2,4-oxadiazole

3-phenyl-5-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propyl]-1,2,4-oxadiazole (PubChem CID 52544370) has the molecular formula C17H21F3N4O and a molecular weight of 354.38 g/mol. Its IUPAC name is 3-phenyl-5-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-phenyl-5-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propyl]-1,2,4-oxadiazole
PubChem CID52544370
Molecular FormulaC17H21F3N4O
Molecular Weight354.38 g/mol
Exact Mass354.17
IUPAC Name3-phenyl-5-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propyl]-1,2,4-oxadiazole
SMILESFC(F)(F)CN1CCN(CCCc2nc(-c3ccccc3)no2)CC1
InChIInChI=1S/C17H21F3N4O/c18-17(19,20)13-24-11-9-23(10-12-24)8-4-7-15-21-16(22-25-15)14-5-2-1-3-6-14/h1-3,5-6H,4,7-13H2
InChIKeyWZBVLPBYAGBWFF-UHFFFAOYSA-N
XLogP2.85
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-(4,7-diethyl-1,4,7-triazonan-1-yl)propyl]-3-phenyl-1,2,4-oxadiazole
CID 166258341
5-[3-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazole
CID 55446107
1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]piperidine-4-carboxylic acid
CID 119907371
3-phenyl-5-(2-pyrrolidin-1-ylethyl)-1,2,4-oxadiazole
CID 154128947
N-ethyl-4-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carboxamide
CID 86912395
5-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazole
CID 52525759
5-[(4-octylpiperazin-1-yl)methyl]-3-phenyl-1,2,4-oxadiazole
CID 155566908
4-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propyl]morpholine
CID 154393200
3-[(4-methylpiperazin-1-yl)methyl]-5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1,2,4-oxadiazole
CID 72841088
5-pentyl-3-phenyl-1,2,4-oxadiazole
CID 19658049
5-[3-(4-benzylpiperazin-1-yl)propyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 55409511
5-[3-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]propyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 55663484

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-5-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propyl]-1,2,4-oxadiazole?
The IUPAC name of 3-phenyl-5-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propyl]-1,2,4-oxadiazole (CID 52544370) is 3-phenyl-5-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-phenyl-5-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-phenyl-5-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propyl]-1,2,4-oxadiazole is FC(F)(F)CN1CCN(CCCc2nc(-c3ccccc3)no2)CC1.
What is the InChIKey of 3-phenyl-5-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propyl]-1,2,4-oxadiazole?
The InChIKey is WZBVLPBYAGBWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4O/c18-17(19,20)13-24-11-9-23(10-12-24)8-4-7-15-21-16(22-25-15)14-5-2-1-3-6-14/h1-3,5-6H,4,7-13H2.
What are the key properties of 3-phenyl-5-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propyl]-1,2,4-oxadiazole?
3-phenyl-5-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propyl]-1,2,4-oxadiazole has a molecular weight of 354.38 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-5-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propyl]-1,2,4-oxadiazole is sourced from PubChem (CID 52544370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).