4-[5-(4-ethoxyphenyl)-1,2-oxazol-3-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one

C26H28F3N3O3 — CID 20868658

IUPAC4-[5-(4-ethoxyphenyl)-1,2-oxazol-3-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
SMILESCCOc1ccc(-c2cc(CCCC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)no2)cc1
InChIInChI=1S/C26H28F3N3O3/c1-2-34-23-11-9-19(10-12-23)24-18-21(30-35-24)6-4-8-25(33)32-15-13-31(14-16-32)22-7-3-5-20(17-22)26(27,28)29/h3,5,7,9-12,17-18H,2,4,6,8,13-16H2,1H3
InChIKeyBLDKIVFVSNNRNO-UHFFFAOYSA-N
MW487.52 g/mol
LogP5.43
Rot. Bonds8

About 4-[5-(4-ethoxyphenyl)-1,2-oxazol-3-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one

4-[5-(4-ethoxyphenyl)-1,2-oxazol-3-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one (PubChem CID 20868658) has the molecular formula C26H28F3N3O3 and a molecular weight of 487.52 g/mol. Its IUPAC name is 4-[5-(4-ethoxyphenyl)-1,2-oxazol-3-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-[5-(4-ethoxyphenyl)-1,2-oxazol-3-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
PubChem CID20868658
Molecular FormulaC26H28F3N3O3
Molecular Weight487.52 g/mol
Exact Mass487.21
IUPAC Name4-[5-(4-ethoxyphenyl)-1,2-oxazol-3-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
SMILESCCOc1ccc(-c2cc(CCCC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)no2)cc1
InChIInChI=1S/C26H28F3N3O3/c1-2-34-23-11-9-19(10-12-23)24-18-21(30-35-24)6-4-8-25(33)32-15-13-31(14-16-32)22-7-3-5-20(17-22)26(27,28)29/h3,5,7,9-12,17-18H,2,4,6,8,13-16H2,1H3
InChIKeyBLDKIVFVSNNRNO-UHFFFAOYSA-N
XLogP5.43
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.52
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 5222838
4-ethoxy-N-methyl-N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]benzenesulfonamide
CID 19798439
2-phenoxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 3554555
N-(4-ethoxyphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 17377822
1-[4-(furan-2-carbonyl)piperazin-1-yl]-4-[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]butan-1-one
CID 5308433
6-(4-methylphenyl)-2-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridazin-3-one
CID 16885771
N-(5-methyl-1,2-oxazol-3-yl)-2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfanylacetamide
CID 24979159
3-(2,4-dichlorophenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 100607984
1-[4-[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]butanoyl]piperidine-4-carboxamide
CID 122175637
4-(4-acetyl-2-methoxyphenoxy)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 55740540
2-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6-phenylpyridazin-3-one
CID 16884528
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 4-methoxybenzoate
CID 55397563

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-ethoxyphenyl)-1,2-oxazol-3-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one?
The IUPAC name of 4-[5-(4-ethoxyphenyl)-1,2-oxazol-3-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one (CID 20868658) is 4-[5-(4-ethoxyphenyl)-1,2-oxazol-3-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-[5-(4-ethoxyphenyl)-1,2-oxazol-3-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-[5-(4-ethoxyphenyl)-1,2-oxazol-3-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one is CCOc1ccc(-c2cc(CCCC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)no2)cc1.
What is the InChIKey of 4-[5-(4-ethoxyphenyl)-1,2-oxazol-3-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one?
The InChIKey is BLDKIVFVSNNRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N3O3/c1-2-34-23-11-9-19(10-12-23)24-18-21(30-35-24)6-4-8-25(33)32-15-13-31(14-16-32)22-7-3-5-20(17-22)26(27,28)29/h3,5,7,9-12,17-18H,2,4,6,8,13-16H2,1H3.
What are the key properties of 4-[5-(4-ethoxyphenyl)-1,2-oxazol-3-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one?
4-[5-(4-ethoxyphenyl)-1,2-oxazol-3-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one has a molecular weight of 487.52 g/mol, XLogP of 5.43, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-ethoxyphenyl)-1,2-oxazol-3-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 20868658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).