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

C22H24F3N3O — CID 57081351

IUPAC3-(4-methylphenyl)-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2,5-dihydro-1,2-oxazole
SMILESCc1ccc(C2=CC(CN3CCN(c4cccc(C(F)(F)F)c4)CC3)ON2)cc1
InChIInChI=1S/C22H24F3N3O/c1-16-5-7-17(8-6-16)21-14-20(29-26-21)15-27-9-11-28(12-10-27)19-4-2-3-18(13-19)22(23,24)25/h2-8,13-14,20,26H,9-12,15H2,1H3
InChIKeyRRDLMKBEUXYKHZ-UHFFFAOYSA-N
MW403.45 g/mol
LogP4.08
Rot. Bonds4

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

3-(4-methylphenyl)-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2,5-dihydro-1,2-oxazole (PubChem CID 57081351) has the molecular formula C22H24F3N3O and a molecular weight of 403.45 g/mol. Its IUPAC name is 3-(4-methylphenyl)-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name3-(4-methylphenyl)-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2,5-dihydro-1,2-oxazole
PubChem CID57081351
Molecular FormulaC22H24F3N3O
Molecular Weight403.45 g/mol
Exact Mass403.19
IUPAC Name3-(4-methylphenyl)-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2,5-dihydro-1,2-oxazole
SMILESCc1ccc(C2=CC(CN3CCN(c4cccc(C(F)(F)F)c4)CC3)ON2)cc1
InChIInChI=1S/C22H24F3N3O/c1-16-5-7-17(8-6-16)21-14-20(29-26-21)15-27-9-11-28(12-10-27)19-4-2-3-18(13-19)22(23,24)25/h2-8,13-14,20,26H,9-12,15H2,1H3
InChIKeyRRDLMKBEUXYKHZ-UHFFFAOYSA-N
XLogP4.08
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2,5-dimethylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 791479
1-[3-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 18761081
1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 18555364
1-[[(4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 170361843
1-[3-(trifluoromethyl)phenyl]-4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxymethyl]piperazine
CID 3051828
2-methyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 61075067
1-(2-bromoethyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 61287958
1-hexyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 3317565
4-(4-methylphenyl)-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-2-amine
CID 71187765
1-(cyclopropylmethyl)-4-[3-(trifluoromethyl)phenyl]piperazine;2,3-dihydroxybutanedioic acid
CID 13035993
N-cyclopentyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 6466202
4-(cyclopentylamino)-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]oxolan-3-ol
CID 162805357

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2,5-dihydro-1,2-oxazole?
The IUPAC name of 3-(4-methylphenyl)-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2,5-dihydro-1,2-oxazole (CID 57081351) is 3-(4-methylphenyl)-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2,5-dihydro-1,2-oxazole.
What is the SMILES notation for 3-(4-methylphenyl)-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2,5-dihydro-1,2-oxazole?
The canonical SMILES for 3-(4-methylphenyl)-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2,5-dihydro-1,2-oxazole is Cc1ccc(C2=CC(CN3CCN(c4cccc(C(F)(F)F)c4)CC3)ON2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2,5-dihydro-1,2-oxazole?
The InChIKey is RRDLMKBEUXYKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O/c1-16-5-7-17(8-6-16)21-14-20(29-26-21)15-27-9-11-28(12-10-27)19-4-2-3-18(13-19)22(23,24)25/h2-8,13-14,20,26H,9-12,15H2,1H3.
What are the key properties of 3-(4-methylphenyl)-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2,5-dihydro-1,2-oxazole?
3-(4-methylphenyl)-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2,5-dihydro-1,2-oxazole has a molecular weight of 403.45 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2,5-dihydro-1,2-oxazole is sourced from PubChem (CID 57081351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).