oxalic acid;2-[4-(3-piperidin-1-ylpropoxymethyl)-5-(trifluoromethyl)pyrazol-1-yl]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole

C25H26F6N4O5S — CID 19006078

IUPACoxalic acid;2-[4-(3-piperidin-1-ylpropoxymethyl)-5-(trifluoromethyl)pyrazol-1-yl]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole
SMILESFC(F)(F)c1cccc(-c2csc(-n3ncc(COCCCN4CCCCC4)c3C(F)(F)F)n2)c1.O=C(O)C(=O)O
InChIInChI=1S/C23H24F6N4OS.C2H2O4/c24-22(25,26)18-7-4-6-16(12-18)19-15-35-21(31-19)33-20(23(27,28)29)17(13-30-33)14-34-11-5-10-32-8-2-1-3-9-32;3-1(4)2(5)6/h4,6-7,12-13,15H,1-3,5,8-11,14H2;(H,3,4)(H,5,6)
InChIKeyFZXCCDGWSIJEOT-UHFFFAOYSA-N
MW608.56 g/mol
LogP5.58
Rot. Bonds8

About oxalic acid;2-[4-(3-piperidin-1-ylpropoxymethyl)-5-(trifluoromethyl)pyrazol-1-yl]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole

oxalic acid;2-[4-(3-piperidin-1-ylpropoxymethyl)-5-(trifluoromethyl)pyrazol-1-yl]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole (PubChem CID 19006078) has the molecular formula C25H26F6N4O5S and a molecular weight of 608.56 g/mol. Its IUPAC name is oxalic acid;2-[4-(3-piperidin-1-ylpropoxymethyl)-5-(trifluoromethyl)pyrazol-1-yl]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole.

Molecular Properties

Compound Nameoxalic acid;2-[4-(3-piperidin-1-ylpropoxymethyl)-5-(trifluoromethyl)pyrazol-1-yl]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole
PubChem CID19006078
Molecular FormulaC25H26F6N4O5S
Molecular Weight608.56 g/mol
Exact Mass608.15
IUPAC Nameoxalic acid;2-[4-(3-piperidin-1-ylpropoxymethyl)-5-(trifluoromethyl)pyrazol-1-yl]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole
SMILESFC(F)(F)c1cccc(-c2csc(-n3ncc(COCCCN4CCCCC4)c3C(F)(F)F)n2)c1.O=C(O)C(=O)O
InChIInChI=1S/C23H24F6N4OS.C2H2O4/c24-22(25,26)18-7-4-6-16(12-18)19-15-35-21(31-19)33-20(23(27,28)29)17(13-30-33)14-34-11-5-10-32-8-2-1-3-9-32;3-1(4)2(5)6/h4,6-7,12-13,15H,1-3,5,8-11,14H2;(H,3,4)(H,5,6)
InChIKeyFZXCCDGWSIJEOT-UHFFFAOYSA-N
XLogP5.58
TPSA117.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.56
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oxalic acid;2-[4-(3-piperidin-1-ylpropoxymethyl)-5-(trifluoromethyl)pyrazol-1-yl]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole?
The IUPAC name of oxalic acid;2-[4-(3-piperidin-1-ylpropoxymethyl)-5-(trifluoromethyl)pyrazol-1-yl]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole (CID 19006078) is oxalic acid;2-[4-(3-piperidin-1-ylpropoxymethyl)-5-(trifluoromethyl)pyrazol-1-yl]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole.
What is the SMILES notation for oxalic acid;2-[4-(3-piperidin-1-ylpropoxymethyl)-5-(trifluoromethyl)pyrazol-1-yl]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole?
The canonical SMILES for oxalic acid;2-[4-(3-piperidin-1-ylpropoxymethyl)-5-(trifluoromethyl)pyrazol-1-yl]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole is FC(F)(F)c1cccc(-c2csc(-n3ncc(COCCCN4CCCCC4)c3C(F)(F)F)n2)c1.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;2-[4-(3-piperidin-1-ylpropoxymethyl)-5-(trifluoromethyl)pyrazol-1-yl]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole?
The InChIKey is FZXCCDGWSIJEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F6N4OS.C2H2O4/c24-22(25,26)18-7-4-6-16(12-18)19-15-35-21(31-19)33-20(23(27,28)29)17(13-30-33)14-34-11-5-10-32-8-2-1-3-9-32;3-1(4)2(5)6/h4,6-7,12-13,15H,1-3,5,8-11,14H2;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;2-[4-(3-piperidin-1-ylpropoxymethyl)-5-(trifluoromethyl)pyrazol-1-yl]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole?
oxalic acid;2-[4-(3-piperidin-1-ylpropoxymethyl)-5-(trifluoromethyl)pyrazol-1-yl]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole has a molecular weight of 608.56 g/mol, XLogP of 5.58, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;2-[4-(3-piperidin-1-ylpropoxymethyl)-5-(trifluoromethyl)pyrazol-1-yl]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole is sourced from PubChem (CID 19006078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).