cyclohexyl 2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate

C22H27F3N4O3S — CID 66911581

IUPACcyclohexyl 2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate
SMILESCc1cc(C(F)(F)F)nn1CC(=O)N1CCC(c2nc(C(=O)OC3CCCCC3)cs2)CC1
InChIInChI=1S/C22H27F3N4O3S/c1-14-11-18(22(23,24)25)27-29(14)12-19(30)28-9-7-15(8-10-28)20-26-17(13-33-20)21(31)32-16-5-3-2-4-6-16/h11,13,15-16H,2-10,12H2,1H3
InChIKeyCADGKYFWLIYKJG-UHFFFAOYSA-N
MW484.54 g/mol
LogP4.56
Rot. Bonds5

About cyclohexyl 2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate

cyclohexyl 2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate (PubChem CID 66911581) has the molecular formula C22H27F3N4O3S and a molecular weight of 484.54 g/mol. Its IUPAC name is cyclohexyl 2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namecyclohexyl 2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate
PubChem CID66911581
Molecular FormulaC22H27F3N4O3S
Molecular Weight484.54 g/mol
Exact Mass484.18
IUPAC Namecyclohexyl 2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate
SMILESCc1cc(C(F)(F)F)nn1CC(=O)N1CCC(c2nc(C(=O)OC3CCCCC3)cs2)CC1
InChIInChI=1S/C22H27F3N4O3S/c1-14-11-18(22(23,24)25)27-29(14)12-19(30)28-9-7-15(8-10-28)20-26-17(13-33-20)21(31)32-16-5-3-2-4-6-16/h11,13,15-16H,2-10,12H2,1H3
InChIKeyCADGKYFWLIYKJG-UHFFFAOYSA-N
XLogP4.56
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.54
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of cyclohexyl 2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate (CID 66911581) is cyclohexyl 2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for cyclohexyl 2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for cyclohexyl 2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate is Cc1cc(C(F)(F)F)nn1CC(=O)N1CCC(c2nc(C(=O)OC3CCCCC3)cs2)CC1.
What is the InChIKey of cyclohexyl 2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is CADGKYFWLIYKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N4O3S/c1-14-11-18(22(23,24)25)27-29(14)12-19(30)28-9-7-15(8-10-28)20-26-17(13-33-20)21(31)32-16-5-3-2-4-6-16/h11,13,15-16H,2-10,12H2,1H3.
What are the key properties of cyclohexyl 2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate?
cyclohexyl 2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 484.54 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 66911581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).