3-(4-chlorophenyl)-5-[3-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]-1,2-oxazole

C24H25ClF3N3O — CID 10115728

IUPAC3-(4-chlorophenyl)-5-[3-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]-1,2-oxazole
SMILESFC(F)(F)c1ccccc1CN1CCN(CCCc2cc(-c3ccc(Cl)cc3)no2)CC1
InChIInChI=1S/C24H25ClF3N3O/c25-20-9-7-18(8-10-20)23-16-21(32-29-23)5-3-11-30-12-14-31(15-13-30)17-19-4-1-2-6-22(19)24(26,27)28/h1-2,4,6-10,16H,3,5,11-15,17H2
InChIKeyAANUMICOOAZSOB-UHFFFAOYSA-N
MW463.93 g/mol
LogP5.76
Rot. Bonds7

About 3-(4-chlorophenyl)-5-[3-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]-1,2-oxazole

3-(4-chlorophenyl)-5-[3-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]-1,2-oxazole (PubChem CID 10115728) has the molecular formula C24H25ClF3N3O and a molecular weight of 463.93 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-[3-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]-1,2-oxazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-[3-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]-1,2-oxazole
PubChem CID10115728
Molecular FormulaC24H25ClF3N3O
Molecular Weight463.93 g/mol
Exact Mass463.16
IUPAC Name3-(4-chlorophenyl)-5-[3-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]-1,2-oxazole
SMILESFC(F)(F)c1ccccc1CN1CCN(CCCc2cc(-c3ccc(Cl)cc3)no2)CC1
InChIInChI=1S/C24H25ClF3N3O/c25-20-9-7-18(8-10-20)23-16-21(32-29-23)5-3-11-30-12-14-31(15-13-30)17-19-4-1-2-6-22(19)24(26,27)28/h1-2,4,6-10,16H,3,5,11-15,17H2
InChIKeyAANUMICOOAZSOB-UHFFFAOYSA-N
XLogP5.76
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.93
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-[3-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]-1,2-oxazole?
The IUPAC name of 3-(4-chlorophenyl)-5-[3-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]-1,2-oxazole (CID 10115728) is 3-(4-chlorophenyl)-5-[3-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]-1,2-oxazole.
What is the SMILES notation for 3-(4-chlorophenyl)-5-[3-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]-1,2-oxazole?
The canonical SMILES for 3-(4-chlorophenyl)-5-[3-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]-1,2-oxazole is FC(F)(F)c1ccccc1CN1CCN(CCCc2cc(-c3ccc(Cl)cc3)no2)CC1.
What is the InChIKey of 3-(4-chlorophenyl)-5-[3-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]-1,2-oxazole?
The InChIKey is AANUMICOOAZSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF3N3O/c25-20-9-7-18(8-10-20)23-16-21(32-29-23)5-3-11-30-12-14-31(15-13-30)17-19-4-1-2-6-22(19)24(26,27)28/h1-2,4,6-10,16H,3,5,11-15,17H2.
What are the key properties of 3-(4-chlorophenyl)-5-[3-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]-1,2-oxazole?
3-(4-chlorophenyl)-5-[3-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]-1,2-oxazole has a molecular weight of 463.93 g/mol, XLogP of 5.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-[3-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]-1,2-oxazole is sourced from PubChem (CID 10115728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).