2-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]-1,3-thiazole-5-carboxylic acid

C13H15F3N2O3S — CID 154741126

IUPAC2-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(C2CCN(C(=O)CCC(F)(F)F)CC2)s1
InChIInChI=1S/C13H15F3N2O3S/c14-13(15,16)4-1-10(19)18-5-2-8(3-6-18)11-17-7-9(22-11)12(20)21/h7-8H,1-6H2,(H,20,21)
InChIKeyRKQLJVGWPZOWNF-UHFFFAOYSA-N
MW336.34 g/mol
LogP2.89
Rot. Bonds4

About 2-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]-1,3-thiazole-5-carboxylic acid

2-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 154741126) has the molecular formula C13H15F3N2O3S and a molecular weight of 336.34 g/mol. Its IUPAC name is 2-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]-1,3-thiazole-5-carboxylic acid
PubChem CID154741126
Molecular FormulaC13H15F3N2O3S
Molecular Weight336.34 g/mol
Exact Mass336.08
IUPAC Name2-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(C2CCN(C(=O)CCC(F)(F)F)CC2)s1
InChIInChI=1S/C13H15F3N2O3S/c14-13(15,16)4-1-10(19)18-5-2-8(3-6-18)11-17-7-9(22-11)12(20)21/h7-8H,1-6H2,(H,20,21)
InChIKeyRKQLJVGWPZOWNF-UHFFFAOYSA-N
XLogP2.89
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-Cyclobutyl-1,3-thiazole-5-carboxylic acid
CID 64982499
2-(Cyclopropylmethyl)-1,3-thiazole-5-carboxylic acid
CID 80484484
2-[1-(3-Methylcyclohexanecarbonyl)piperidin-4-yl]-1,3-thiazole-5-carboxylic acid
CID 136556526
5-[4-(Trifluoromethyl)piperidine-1-carbonyl]-1,3-thiazole-2-carboxylic acid
CID 126739508
2-[4-(Trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 65531933
(2-Tert-butyl-1,3-thiazol-5-yl)-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methanone
CID 109884110
[4-Hydroxy-4-(trifluoromethyl)piperidin-1-yl]-(2-propyl-1,3-thiazol-5-yl)methanone
CID 109884242
[4-Hydroxy-4-(trifluoromethyl)piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-5-yl)methanone
CID 109884317
(2-Ethyl-1,3-thiazol-5-yl)-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methanone
CID 109884388
2-[1-[3-(Trifluoromethyl)cyclohexanecarbonyl]piperidin-4-yl]-1,3-thiazole-5-carboxylic acid
CID 132395914
2-[1-[(1S,5S,6R)-2,2-difluorobicyclo[3.1.0]hexane-6-carbonyl]piperidin-3-yl]-1,3-thiazole-5-carboxylic acid
CID 154871663
2-[1-(2,2,2-Trifluoroacetyl)azetidin-3-yl]-1,3-thiazole-5-carboxylic acid
CID 165752918

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]-1,3-thiazole-5-carboxylic acid (CID 154741126) is 2-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]-1,3-thiazole-5-carboxylic acid is O=C(O)c1cnc(C2CCN(C(=O)CCC(F)(F)F)CC2)s1.
What is the InChIKey of 2-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is RKQLJVGWPZOWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O3S/c14-13(15,16)4-1-10(19)18-5-2-8(3-6-18)11-17-7-9(22-11)12(20)21/h7-8H,1-6H2,(H,20,21).
What are the key properties of 2-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]-1,3-thiazole-5-carboxylic acid?
2-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 336.34 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 154741126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).