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

C16H16ClF3N4O4S — CID 66911566

IUPAC[2-[1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl] hydrogen carbonate
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCC(c2nc(OC(=O)O)cs2)CC1
InChIInChI=1S/C16H16ClF3N4O4S/c1-8-12(17)13(16(18,19)20)22-24(8)6-11(25)23-4-2-9(3-5-23)14-21-10(7-29-14)28-15(26)27/h7,9H,2-6H2,1H3,(H,26,27)
InChIKeyXHCSZDGHCKNRQY-UHFFFAOYSA-N
MW452.84 g/mol
LogP3.78
Rot. Bonds4

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

[2-[1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl] hydrogen carbonate (PubChem CID 66911566) has the molecular formula C16H16ClF3N4O4S and a molecular weight of 452.84 g/mol. Its IUPAC name is [2-[1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl] hydrogen carbonate.

Molecular Properties

Compound Name[2-[1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl] hydrogen carbonate
PubChem CID66911566
Molecular FormulaC16H16ClF3N4O4S
Molecular Weight452.84 g/mol
Exact Mass452.05
IUPAC Name[2-[1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl] hydrogen carbonate
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCC(c2nc(OC(=O)O)cs2)CC1
InChIInChI=1S/C16H16ClF3N4O4S/c1-8-12(17)13(16(18,19)20)22-24(8)6-11(25)23-4-2-9(3-5-23)14-21-10(7-29-14)28-15(26)27/h7,9H,2-6H2,1H3,(H,26,27)
InChIKeyXHCSZDGHCKNRQY-UHFFFAOYSA-N
XLogP3.78
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.84
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-3-yl]-1,3-thiazol-4-yl] hydrogen carbonate
CID 66911475
[2-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]-1,3-thiazol-4-yl] hydrogen carbonate
CID 118250031
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-(4-pyridin-4-yl-1,3-thiazol-2-yl)piperidin-1-yl]ethanone
CID 154836877
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 143061684
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 1370410
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone;ethane
CID 142843262
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl chloride
CID 19620719
1-[4-[4-(hydroxyiminomethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 86631243
1-[4-(4-chloro-2-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 21071087
[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]carbamic acid;phenoxybenzene
CID 162068198
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-propan-2-yloxyphenyl)piperazin-1-yl]ethanone;ethane
CID 142843297
1-[4-(3-bromo-4-chloro-5-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 71719254

Frequently Asked Questions

What is the IUPAC name of [2-[1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl] hydrogen carbonate?
The IUPAC name of [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) is [2-[1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl] hydrogen carbonate.
What is the SMILES notation for [2-[1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl] hydrogen carbonate?
The canonical SMILES for [2-[1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl] hydrogen carbonate is Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCC(c2nc(OC(=O)O)cs2)CC1.
What is the InChIKey of [2-[1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl] hydrogen carbonate?
The InChIKey is XHCSZDGHCKNRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF3N4O4S/c1-8-12(17)13(16(18,19)20)22-24(8)6-11(25)23-4-2-9(3-5-23)14-21-10(7-29-14)28-15(26)27/h7,9H,2-6H2,1H3,(H,26,27).
What are the key properties of [2-[1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl] hydrogen carbonate?
[2-[1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl] hydrogen carbonate has a molecular weight of 452.84 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl] hydrogen carbonate is sourced from PubChem (CID 66911566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).