[3-(3,4-dimethoxyphenyl)-5-[(1S)-1-hydroxyethyl]-1,2-oxazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C25H26F3N3O5 — CID 124876165

IUPAC[3-(3,4-dimethoxyphenyl)-5-[(1S)-1-hydroxyethyl]-1,2-oxazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESCOc1ccc(-c2noc([C@H](C)O)c2C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1OC
InChIInChI=1S/C25H26F3N3O5/c1-15(32)23-21(22(29-36-23)16-7-8-19(34-2)20(13-16)35-3)24(33)31-11-9-30(10-12-31)18-6-4-5-17(14-18)25(26,27)28/h4-8,13-15,32H,9-12H2,1-3H3/t15-/m0/s1
InChIKeyLVPNAMVVGSUWIR-HNNXBMFYSA-N
MW505.49 g/mol
LogP4.39
Rot. Bonds6

About [3-(3,4-dimethoxyphenyl)-5-[(1S)-1-hydroxyethyl]-1,2-oxazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

[3-(3,4-dimethoxyphenyl)-5-[(1S)-1-hydroxyethyl]-1,2-oxazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 124876165) has the molecular formula C25H26F3N3O5 and a molecular weight of 505.49 g/mol. Its IUPAC name is [3-(3,4-dimethoxyphenyl)-5-[(1S)-1-hydroxyethyl]-1,2-oxazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(3,4-dimethoxyphenyl)-5-[(1S)-1-hydroxyethyl]-1,2-oxazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID124876165
Molecular FormulaC25H26F3N3O5
Molecular Weight505.49 g/mol
Exact Mass505.18
IUPAC Name[3-(3,4-dimethoxyphenyl)-5-[(1S)-1-hydroxyethyl]-1,2-oxazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESCOc1ccc(-c2noc([C@H](C)O)c2C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1OC
InChIInChI=1S/C25H26F3N3O5/c1-15(32)23-21(22(29-36-23)16-7-8-19(34-2)20(13-16)35-3)24(33)31-11-9-30(10-12-31)18-6-4-5-17(14-18)25(26,27)28/h4-8,13-15,32H,9-12H2,1-3H3/t15-/m0/s1
InChIKeyLVPNAMVVGSUWIR-HNNXBMFYSA-N
XLogP4.39
TPSA88.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.49
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [3-(3,4-dimethoxyphenyl)-5-[(1S)-1-hydroxyethyl]-1,2-oxazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

[3-(3,4-dimethoxyphenyl)-5-(1-hydroxyethyl)-1,2-oxazol-4-yl]-piperidin-1-ylmethanone
CID 162800374
[5-[(1S)-1-hydroxyethyl]-3-phenyl-1,2-oxazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 100632764
(3,5-dimethoxy-4-methylphenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 33232919
[5-amino-3-[3-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 70982322
[4-(4-hydroxyphenyl)piperazin-1-yl]-[5-methyl-3-[3-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methanone
CID 66575915
[3-(4-chlorophenyl)-5-(1-hydroxyethyl)-1,2-oxazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 162793272
[4-(3,4-dichlorophenyl)piperazin-1-yl]-[5-methyl-3-[3-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methanone
CID 70981464
[4-(4-fluorophenyl)piperazin-1-yl]-[5-(1-hydroxyethyl)-3-phenyl-1,2-oxazol-4-yl]methanone
CID 162800213
3-(3,4-dimethoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
CID 3514185
4-methoxy-3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]benzenesulfonamide
CID 18776283
(5-ethyl-3-methyl-1,2-oxazol-4-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 112791328
1-[4-[3-(4-fluorophenyl)-5-(1-hydroxyethyl)-1,2-oxazole-4-carbonyl]piperazin-1-yl]ethanone
CID 162913152

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethoxyphenyl)-5-[(1S)-1-hydroxyethyl]-1,2-oxazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of [3-(3,4-dimethoxyphenyl)-5-[(1S)-1-hydroxyethyl]-1,2-oxazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 124876165) is [3-(3,4-dimethoxyphenyl)-5-[(1S)-1-hydroxyethyl]-1,2-oxazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for [3-(3,4-dimethoxyphenyl)-5-[(1S)-1-hydroxyethyl]-1,2-oxazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for [3-(3,4-dimethoxyphenyl)-5-[(1S)-1-hydroxyethyl]-1,2-oxazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is COc1ccc(-c2noc([C@H](C)O)c2C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1OC.
What is the InChIKey of [3-(3,4-dimethoxyphenyl)-5-[(1S)-1-hydroxyethyl]-1,2-oxazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is LVPNAMVVGSUWIR-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H26F3N3O5/c1-15(32)23-21(22(29-36-23)16-7-8-19(34-2)20(13-16)35-3)24(33)31-11-9-30(10-12-31)18-6-4-5-17(14-18)25(26,27)28/h4-8,13-15,32H,9-12H2,1-3H3/t15-/m0/s1.
What are the key properties of [3-(3,4-dimethoxyphenyl)-5-[(1S)-1-hydroxyethyl]-1,2-oxazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
[3-(3,4-dimethoxyphenyl)-5-[(1S)-1-hydroxyethyl]-1,2-oxazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 505.49 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dimethoxyphenyl)-5-[(1S)-1-hydroxyethyl]-1,2-oxazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 124876165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).