[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-3-yl]-1,3-thiazol-4-yl] hydrogen carbonate

C16H17F3N4O4S — CID 66911475

IUPAC[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-3-yl]-1,3-thiazol-4-yl] hydrogen carbonate
SMILESCc1cc(C(F)(F)F)nn1CC(=O)N1CCCC(c2nc(OC(=O)O)cs2)C1
InChIInChI=1S/C16H17F3N4O4S/c1-9-5-11(16(17,18)19)21-23(9)7-13(24)22-4-2-3-10(6-22)14-20-12(8-28-14)27-15(25)26/h5,8,10H,2-4,6-7H2,1H3,(H,25,26)
InChIKeyGWRNARFTAVGPQX-UHFFFAOYSA-N
MW418.40 g/mol
LogP3.13
Rot. Bonds4

About [2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-3-yl]-1,3-thiazol-4-yl] hydrogen carbonate

[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-3-yl]-1,3-thiazol-4-yl] hydrogen carbonate (PubChem CID 66911475) has the molecular formula C16H17F3N4O4S and a molecular weight of 418.40 g/mol. Its IUPAC name is [2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-3-yl]-1,3-thiazol-4-yl] hydrogen carbonate.

Molecular Properties

Compound Name[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-3-yl]-1,3-thiazol-4-yl] hydrogen carbonate
PubChem CID66911475
Molecular FormulaC16H17F3N4O4S
Molecular Weight418.40 g/mol
Exact Mass418.09
IUPAC Name[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-3-yl]-1,3-thiazol-4-yl] hydrogen carbonate
SMILESCc1cc(C(F)(F)F)nn1CC(=O)N1CCCC(c2nc(OC(=O)O)cs2)C1
InChIInChI=1S/C16H17F3N4O4S/c1-9-5-11(16(17,18)19)21-23(9)7-13(24)22-4-2-3-10(6-22)14-20-12(8-28-14)27-15(25)26/h5,8,10H,2-4,6-7H2,1H3,(H,25,26)
InChIKeyGWRNARFTAVGPQX-UHFFFAOYSA-N
XLogP3.13
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[4-(hydroxyiminomethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 86631243
[2-[1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl] hydrogen carbonate
CID 66911566
[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-(cyclohexylsulfonylmethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 66887743
1-[4-[4-(3-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 118433550
2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(5R)-5-(2,4,6-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
CID 68744134
2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylic acid;1,2,3,4-tetrahydronaphthalen-1-amine
CID 171923658
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-[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
4-[2-[(3R)-3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-oxoethyl]benzoic acid
CID 129470154
4-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxylic acid
CID 130237892
N-[(1R,4R)-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methyl-2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 66796336

Frequently Asked Questions

What is the IUPAC name of [2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-3-yl]-1,3-thiazol-4-yl] hydrogen carbonate?
The IUPAC name of [2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-3-yl]-1,3-thiazol-4-yl] hydrogen carbonate (CID 66911475) is [2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-3-yl]-1,3-thiazol-4-yl] hydrogen carbonate.
What is the SMILES notation for [2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-3-yl]-1,3-thiazol-4-yl] hydrogen carbonate?
The canonical SMILES for [2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-3-yl]-1,3-thiazol-4-yl] hydrogen carbonate is Cc1cc(C(F)(F)F)nn1CC(=O)N1CCCC(c2nc(OC(=O)O)cs2)C1.
What is the InChIKey of [2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-3-yl]-1,3-thiazol-4-yl] hydrogen carbonate?
The InChIKey is GWRNARFTAVGPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O4S/c1-9-5-11(16(17,18)19)21-23(9)7-13(24)22-4-2-3-10(6-22)14-20-12(8-28-14)27-15(25)26/h5,8,10H,2-4,6-7H2,1H3,(H,25,26).
What are the key properties of [2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-3-yl]-1,3-thiazol-4-yl] hydrogen carbonate?
[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-3-yl]-1,3-thiazol-4-yl] hydrogen carbonate has a molecular weight of 418.40 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-3-yl]-1,3-thiazol-4-yl] hydrogen carbonate is sourced from PubChem (CID 66911475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).