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

C23H24F6N4OS — CID 19006079

IUPAC2-[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
InChIInChI=1S/C23H24F6N4OS/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/h4,6-7,12-13,15H,1-3,5,8-11,14H2
InChIKeyXFWBZIWSBXILKJ-UHFFFAOYSA-N
MW518.53 g/mol
LogP6.43
Rot. Bonds8

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

2-[4-(3-piperidin-1-ylpropoxymethyl)-5-(trifluoromethyl)pyrazol-1-yl]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole (PubChem CID 19006079) has the molecular formula C23H24F6N4OS and a molecular weight of 518.53 g/mol. Its IUPAC name is 2-[4-(3-piperidin-1-ylpropoxymethyl)-5-(trifluoromethyl)pyrazol-1-yl]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[4-(3-piperidin-1-ylpropoxymethyl)-5-(trifluoromethyl)pyrazol-1-yl]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole
PubChem CID19006079
Molecular FormulaC23H24F6N4OS
Molecular Weight518.53 g/mol
Exact Mass518.16
IUPAC Name2-[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
InChIInChI=1S/C23H24F6N4OS/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/h4,6-7,12-13,15H,1-3,5,8-11,14H2
InChIKeyXFWBZIWSBXILKJ-UHFFFAOYSA-N
XLogP6.43
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.53
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 1472667
ethyl 1-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 1472845
ethyl 1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 1482614
ethyl 1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 1482619
ethyl 1-(4-phenyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 1486735
3-Hydroxypropyl 5-methyl-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxylate
CID 9978965
Ethyl 5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxylate
CID 2746842
Ethyl 1-(4-phenylthiazol-2-yl)-5-(1,1,2,2-tetra-fluoroethyl)-1h-pyrazole-4-carboxylate
CID 17037055
Ethyl 5-methyl-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxylate
CID 10271183
Oxalic acid;2-[4-(3-piperidin-1-ylpropoxymethyl)-5-(trifluoromethyl)pyrazol-1-yl]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole
CID 19006078
3-[[5-(Trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazol-4-yl]methoxy]propan-1-amine;hydrochloride
CID 19006085
3-[[5-(Trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazol-4-yl]methoxy]propan-1-amine
CID 19006086

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-piperidin-1-ylpropoxymethyl)-5-(trifluoromethyl)pyrazol-1-yl]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole?
The IUPAC name of 2-[4-(3-piperidin-1-ylpropoxymethyl)-5-(trifluoromethyl)pyrazol-1-yl]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole (CID 19006079) is 2-[4-(3-piperidin-1-ylpropoxymethyl)-5-(trifluoromethyl)pyrazol-1-yl]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole.
What is the SMILES notation for 2-[4-(3-piperidin-1-ylpropoxymethyl)-5-(trifluoromethyl)pyrazol-1-yl]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole?
The canonical SMILES for 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.
What is the InChIKey of 2-[4-(3-piperidin-1-ylpropoxymethyl)-5-(trifluoromethyl)pyrazol-1-yl]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole?
The InChIKey is XFWBZIWSBXILKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F6N4OS/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/h4,6-7,12-13,15H,1-3,5,8-11,14H2.
What are the key properties of 2-[4-(3-piperidin-1-ylpropoxymethyl)-5-(trifluoromethyl)pyrazol-1-yl]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole?
2-[4-(3-piperidin-1-ylpropoxymethyl)-5-(trifluoromethyl)pyrazol-1-yl]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole has a molecular weight of 518.53 g/mol, XLogP of 6.43, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-piperidin-1-ylpropoxymethyl)-5-(trifluoromethyl)pyrazol-1-yl]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole is sourced from PubChem (CID 19006079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).