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

C21H27F3N4O3S — CID 66911485

IUPAC3,3-dimethylbutyl 2-[1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate
SMILESCC(C)(C)CCOC(=O)c1csc(C2CCN(C(=O)Cn3ccc(C(F)(F)F)n3)CC2)n1
InChIInChI=1S/C21H27F3N4O3S/c1-20(2,3)7-11-31-19(30)15-13-32-18(25-15)14-4-8-27(9-5-14)17(29)12-28-10-6-16(26-28)21(22,23)24/h6,10,13-14H,4-5,7-9,11-12H2,1-3H3
InChIKeySCILWPKVEMYTHS-UHFFFAOYSA-N
MW472.53 g/mol
LogP4.36
Rot. Bonds6

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

3,3-dimethylbutyl 2-[1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate (PubChem CID 66911485) has the molecular formula C21H27F3N4O3S and a molecular weight of 472.53 g/mol. Its IUPAC name is 3,3-dimethylbutyl 2-[1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name3,3-dimethylbutyl 2-[1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate
PubChem CID66911485
Molecular FormulaC21H27F3N4O3S
Molecular Weight472.53 g/mol
Exact Mass472.18
IUPAC Name3,3-dimethylbutyl 2-[1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate
SMILESCC(C)(C)CCOC(=O)c1csc(C2CCN(C(=O)Cn3ccc(C(F)(F)F)n3)CC2)n1
InChIInChI=1S/C21H27F3N4O3S/c1-20(2,3)7-11-31-19(30)15-13-32-18(25-15)14-4-8-27(9-5-14)17(29)12-28-10-6-16(26-28)21(22,23)24/h6,10,13-14H,4-5,7-9,11-12H2,1-3H3
InChIKeySCILWPKVEMYTHS-UHFFFAOYSA-N
XLogP4.36
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.53
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutyl 2-[1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of 3,3-dimethylbutyl 2-[1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate (CID 66911485) is 3,3-dimethylbutyl 2-[1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for 3,3-dimethylbutyl 2-[1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for 3,3-dimethylbutyl 2-[1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate is CC(C)(C)CCOC(=O)c1csc(C2CCN(C(=O)Cn3ccc(C(F)(F)F)n3)CC2)n1.
What is the InChIKey of 3,3-dimethylbutyl 2-[1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is SCILWPKVEMYTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N4O3S/c1-20(2,3)7-11-31-19(30)15-13-32-18(25-15)14-4-8-27(9-5-14)17(29)12-28-10-6-16(26-28)21(22,23)24/h6,10,13-14H,4-5,7-9,11-12H2,1-3H3.
What are the key properties of 3,3-dimethylbutyl 2-[1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate?
3,3-dimethylbutyl 2-[1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 472.53 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutyl 2-[1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 66911485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).