[1-methyl-4-[[5-(3-phenylphenyl)-1,3-oxazol-2-yl]methyl]piperazin-2-yl]methanol;2,2,2-trifluoroacetic acid

C24H26F3N3O4 — CID 166364314

IUPAC[1-methyl-4-[[5-(3-phenylphenyl)-1,3-oxazol-2-yl]methyl]piperazin-2-yl]methanol;2,2,2-trifluoroacetic acid
SMILESCN1CCN(Cc2ncc(-c3cccc(-c4ccccc4)c3)o2)CC1CO.O=C(O)C(F)(F)F
InChIInChI=1S/C22H25N3O2.C2HF3O2/c1-24-10-11-25(14-20(24)16-26)15-22-23-13-21(27-22)19-9-5-8-18(12-19)17-6-3-2-4-7-17;3-2(4,5)1(6)7/h2-9,12-13,20,26H,10-11,14-16H2,1H3;(H,6,7)
InChIKeyWFUSNCVJINVIMH-UHFFFAOYSA-N
MW477.48 g/mol
LogP3.75
Rot. Bonds5

About [1-methyl-4-[[5-(3-phenylphenyl)-1,3-oxazol-2-yl]methyl]piperazin-2-yl]methanol;2,2,2-trifluoroacetic acid

[1-methyl-4-[[5-(3-phenylphenyl)-1,3-oxazol-2-yl]methyl]piperazin-2-yl]methanol;2,2,2-trifluoroacetic acid (PubChem CID 166364314) has the molecular formula C24H26F3N3O4 and a molecular weight of 477.48 g/mol. Its IUPAC name is [1-methyl-4-[[5-(3-phenylphenyl)-1,3-oxazol-2-yl]methyl]piperazin-2-yl]methanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[1-methyl-4-[[5-(3-phenylphenyl)-1,3-oxazol-2-yl]methyl]piperazin-2-yl]methanol;2,2,2-trifluoroacetic acid
PubChem CID166364314
Molecular FormulaC24H26F3N3O4
Molecular Weight477.48 g/mol
Exact Mass477.19
IUPAC Name[1-methyl-4-[[5-(3-phenylphenyl)-1,3-oxazol-2-yl]methyl]piperazin-2-yl]methanol;2,2,2-trifluoroacetic acid
SMILESCN1CCN(Cc2ncc(-c3cccc(-c4ccccc4)c3)o2)CC1CO.O=C(O)C(F)(F)F
InChIInChI=1S/C22H25N3O2.C2HF3O2/c1-24-10-11-25(14-20(24)16-26)15-22-23-13-21(27-22)19-9-5-8-18(12-19)17-6-3-2-4-7-17;3-2(4,5)1(6)7/h2-9,12-13,20,26H,10-11,14-16H2,1H3;(H,6,7)
InChIKeyWFUSNCVJINVIMH-UHFFFAOYSA-N
XLogP3.75
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.48
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-methyl-4-[[5-(3-phenylphenyl)-1,3-oxazol-2-yl]methyl]piperazin-2-yl]methanol;2,2,2-trifluoroacetic acid?
The IUPAC name of [1-methyl-4-[[5-(3-phenylphenyl)-1,3-oxazol-2-yl]methyl]piperazin-2-yl]methanol;2,2,2-trifluoroacetic acid (CID 166364314) is [1-methyl-4-[[5-(3-phenylphenyl)-1,3-oxazol-2-yl]methyl]piperazin-2-yl]methanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [1-methyl-4-[[5-(3-phenylphenyl)-1,3-oxazol-2-yl]methyl]piperazin-2-yl]methanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for [1-methyl-4-[[5-(3-phenylphenyl)-1,3-oxazol-2-yl]methyl]piperazin-2-yl]methanol;2,2,2-trifluoroacetic acid is CN1CCN(Cc2ncc(-c3cccc(-c4ccccc4)c3)o2)CC1CO.O=C(O)C(F)(F)F.
What is the InChIKey of [1-methyl-4-[[5-(3-phenylphenyl)-1,3-oxazol-2-yl]methyl]piperazin-2-yl]methanol;2,2,2-trifluoroacetic acid?
The InChIKey is WFUSNCVJINVIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2.C2HF3O2/c1-24-10-11-25(14-20(24)16-26)15-22-23-13-21(27-22)19-9-5-8-18(12-19)17-6-3-2-4-7-17;3-2(4,5)1(6)7/h2-9,12-13,20,26H,10-11,14-16H2,1H3;(H,6,7).
What are the key properties of [1-methyl-4-[[5-(3-phenylphenyl)-1,3-oxazol-2-yl]methyl]piperazin-2-yl]methanol;2,2,2-trifluoroacetic acid?
[1-methyl-4-[[5-(3-phenylphenyl)-1,3-oxazol-2-yl]methyl]piperazin-2-yl]methanol;2,2,2-trifluoroacetic acid has a molecular weight of 477.48 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-4-[[5-(3-phenylphenyl)-1,3-oxazol-2-yl]methyl]piperazin-2-yl]methanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166364314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).