2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-3H-1,3-thiazole-2-carboxylic acid

C16H19F3N4O3S — CID 154014667

IUPAC2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-3H-1,3-thiazole-2-carboxylic acid
SMILESCc1cc(C(F)(F)F)nn1CC(=O)N1CCC(C2(C(=O)O)NC=CS2)CC1
InChIInChI=1S/C16H19F3N4O3S/c1-10-8-12(16(17,18)19)21-23(10)9-13(24)22-5-2-11(3-6-22)15(14(25)26)20-4-7-27-15/h4,7-8,11,20H,2-3,5-6,9H2,1H3,(H,25,26)
InChIKeyVISUUCOHSHSSRT-UHFFFAOYSA-N
MW404.41 g/mol
LogP2.04
Rot. Bonds4

About 2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-3H-1,3-thiazole-2-carboxylic acid

2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-3H-1,3-thiazole-2-carboxylic acid (PubChem CID 154014667) has the molecular formula C16H19F3N4O3S and a molecular weight of 404.41 g/mol. Its IUPAC name is 2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-3H-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-3H-1,3-thiazole-2-carboxylic acid
PubChem CID154014667
Molecular FormulaC16H19F3N4O3S
Molecular Weight404.41 g/mol
Exact Mass404.11
IUPAC Name2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-3H-1,3-thiazole-2-carboxylic acid
SMILESCc1cc(C(F)(F)F)nn1CC(=O)N1CCC(C2(C(=O)O)NC=CS2)CC1
InChIInChI=1S/C16H19F3N4O3S/c1-10-8-12(16(17,18)19)21-23(10)9-13(24)22-5-2-11(3-6-22)15(14(25)26)20-4-7-27-15/h4,7-8,11,20H,2-3,5-6,9H2,1H3,(H,25,26)
InChIKeyVISUUCOHSHSSRT-UHFFFAOYSA-N
XLogP2.04
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidine-4-carbothioamide;sulfane
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2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(2-phenylethyl)piperazin-1-yl]ethanone
CID 136543370
4-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxylic acid
CID 130237892
2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(3H-1,2-thiazol-2-yl)piperazin-1-yl]ethanone
CID 141162013
1-(3,3-dioxo-3λ6-thia-9-azaspiro[5.5]undecan-9-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 154836515
1-[4-[4-(hydroxyiminomethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 86631243
2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(2S)-2-phenyl-2,3-dihydro-1H-pyrrol-4-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
CID 141410817
2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(5S)-5-phenyl-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
CID 90716860
[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]carbamic acid;phenoxybenzene
CID 162068198
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 142843300
2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 19531302
1-[4-[4-(cyclohexylsulfonylmethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 66887743

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-3H-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-3H-1,3-thiazole-2-carboxylic acid (CID 154014667) is 2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-3H-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-3H-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-3H-1,3-thiazole-2-carboxylic acid is Cc1cc(C(F)(F)F)nn1CC(=O)N1CCC(C2(C(=O)O)NC=CS2)CC1.
What is the InChIKey of 2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-3H-1,3-thiazole-2-carboxylic acid?
The InChIKey is VISUUCOHSHSSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4O3S/c1-10-8-12(16(17,18)19)21-23(10)9-13(24)22-5-2-11(3-6-22)15(14(25)26)20-4-7-27-15/h4,7-8,11,20H,2-3,5-6,9H2,1H3,(H,25,26).
What are the key properties of 2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-3H-1,3-thiazole-2-carboxylic acid?
2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-3H-1,3-thiazole-2-carboxylic acid has a molecular weight of 404.41 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-3H-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 154014667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).