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

C21H26F3N5O3S — CID 52920340

IUPACcyclohexyl 2-[4-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate
SMILESCc1cc(C(F)(F)F)nn1CC(=O)N1CCN(c2nc(C(=O)OC3CCCCC3)cs2)CC1
InChIInChI=1S/C21H26F3N5O3S/c1-14-11-17(21(22,23)24)26-29(14)12-18(30)27-7-9-28(10-8-27)20-25-16(13-33-20)19(31)32-15-5-3-2-4-6-15/h11,13,15H,2-10,12H2,1H3
InChIKeySDFFITIKXAHKGJ-UHFFFAOYSA-N
MW485.53 g/mol
LogP3.51
Rot. Bonds5

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

cyclohexyl 2-[4-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate (PubChem CID 52920340) has the molecular formula C21H26F3N5O3S and a molecular weight of 485.53 g/mol. Its IUPAC name is cyclohexyl 2-[4-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namecyclohexyl 2-[4-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate
PubChem CID52920340
Molecular FormulaC21H26F3N5O3S
Molecular Weight485.53 g/mol
Exact Mass485.17
IUPAC Namecyclohexyl 2-[4-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate
SMILESCc1cc(C(F)(F)F)nn1CC(=O)N1CCN(c2nc(C(=O)OC3CCCCC3)cs2)CC1
InChIInChI=1S/C21H26F3N5O3S/c1-14-11-17(21(22,23)24)26-29(14)12-18(30)27-7-9-28(10-8-27)20-25-16(13-33-20)19(31)32-15-5-3-2-4-6-15/h11,13,15H,2-10,12H2,1H3
InChIKeySDFFITIKXAHKGJ-UHFFFAOYSA-N
XLogP3.51
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.53
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[4-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of cyclohexyl 2-[4-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate (CID 52920340) is cyclohexyl 2-[4-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for cyclohexyl 2-[4-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for cyclohexyl 2-[4-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate is Cc1cc(C(F)(F)F)nn1CC(=O)N1CCN(c2nc(C(=O)OC3CCCCC3)cs2)CC1.
What is the InChIKey of cyclohexyl 2-[4-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is SDFFITIKXAHKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N5O3S/c1-14-11-17(21(22,23)24)26-29(14)12-18(30)27-7-9-28(10-8-27)20-25-16(13-33-20)19(31)32-15-5-3-2-4-6-15/h11,13,15H,2-10,12H2,1H3.
What are the key properties of cyclohexyl 2-[4-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate?
cyclohexyl 2-[4-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 485.53 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[4-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 52920340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).