3-phenyl-1-[4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]propan-1-one

C23H23F3N4O2 — CID 42692066

IUPAC3-phenyl-1-[4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]propan-1-one
SMILESO=C(CCc1ccccc1)N1CCN(Cc2noc(-c3ccc(C(F)(F)F)cc3)n2)CC1
InChIInChI=1S/C23H23F3N4O2/c24-23(25,26)19-9-7-18(8-10-19)22-27-20(28-32-22)16-29-12-14-30(15-13-29)21(31)11-6-17-4-2-1-3-5-17/h1-5,7-10H,6,11-16H2
InChIKeyYSDCTJUKLYCWLW-UHFFFAOYSA-N
MW444.46 g/mol
LogP4.03
Rot. Bonds6

About 3-phenyl-1-[4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]propan-1-one

3-phenyl-1-[4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]propan-1-one (PubChem CID 42692066) has the molecular formula C23H23F3N4O2 and a molecular weight of 444.46 g/mol. Its IUPAC name is 3-phenyl-1-[4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-phenyl-1-[4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]propan-1-one
PubChem CID42692066
Molecular FormulaC23H23F3N4O2
Molecular Weight444.46 g/mol
Exact Mass444.18
IUPAC Name3-phenyl-1-[4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]propan-1-one
SMILESO=C(CCc1ccccc1)N1CCN(Cc2noc(-c3ccc(C(F)(F)F)cc3)n2)CC1
InChIInChI=1S/C23H23F3N4O2/c24-23(25,26)19-9-7-18(8-10-19)22-27-20(28-32-22)16-29-12-14-30(15-13-29)21(31)11-6-17-4-2-1-3-5-17/h1-5,7-10H,6,11-16H2
InChIKeyYSDCTJUKLYCWLW-UHFFFAOYSA-N
XLogP4.03
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[(5-naphthalen-1-yl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 42692012
2-(4-methoxyphenyl)-1-[4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]ethanone
CID 42879730
3-chloro-2,2-dimethyl-1-[4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]propan-1-one
CID 42692069
2-[2-chloro-5-(trifluoromethyl)phenyl]-1-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 3436857
1-[4-[[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 42691917
N-(2,6-dichlorophenyl)-4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxamide
CID 42692200
N-(3-ethylphenyl)-4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxamide
CID 42692184
1-[4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-2-phenylmethoxyethanone
CID 42879636
N-(3-chloro-4-methylphenyl)-4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxamide
CID 42879818
1-[4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-2-phenylpropan-1-one
CID 50755604
ethyl 4-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate
CID 10045540
1-[4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 42691830

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-[4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-phenyl-1-[4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]propan-1-one (CID 42692066) is 3-phenyl-1-[4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-phenyl-1-[4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-phenyl-1-[4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]propan-1-one is O=C(CCc1ccccc1)N1CCN(Cc2noc(-c3ccc(C(F)(F)F)cc3)n2)CC1.
What is the InChIKey of 3-phenyl-1-[4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]propan-1-one?
The InChIKey is YSDCTJUKLYCWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O2/c24-23(25,26)19-9-7-18(8-10-19)22-27-20(28-32-22)16-29-12-14-30(15-13-29)21(31)11-6-17-4-2-1-3-5-17/h1-5,7-10H,6,11-16H2.
What are the key properties of 3-phenyl-1-[4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]propan-1-one?
3-phenyl-1-[4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]propan-1-one has a molecular weight of 444.46 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-[4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 42692066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).