[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone

C17H21F3N4O2S — CID 56758357

IUPAC[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone
SMILESCC[C@H]1CN(C(=O)c2csc(-n3nc(C)cc3C(F)(F)F)n2)CC[C@@]1(C)O
InChIInChI=1S/C17H21F3N4O2S/c1-4-11-8-23(6-5-16(11,3)26)14(25)12-9-27-15(21-12)24-13(17(18,19)20)7-10(2)22-24/h7,9,11,26H,4-6,8H2,1-3H3/t11-,16+/m0/s1
InChIKeyBWLKLGAJKDOFLT-MEDUHNTESA-N
MW402.44 g/mol
LogP3.28
Rot. Bonds3

About [(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone

[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone (PubChem CID 56758357) has the molecular formula C17H21F3N4O2S and a molecular weight of 402.44 g/mol. Its IUPAC name is [(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone
PubChem CID56758357
Molecular FormulaC17H21F3N4O2S
Molecular Weight402.44 g/mol
Exact Mass402.13
IUPAC Name[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone
SMILESCC[C@H]1CN(C(=O)c2csc(-n3nc(C)cc3C(F)(F)F)n2)CC[C@@]1(C)O
InChIInChI=1S/C17H21F3N4O2S/c1-4-11-8-23(6-5-16(11,3)26)14(25)12-9-27-15(21-12)24-13(17(18,19)20)7-10(2)22-24/h7,9,11,26H,4-6,8H2,1-3H3/t11-,16+/m0/s1
InChIKeyBWLKLGAJKDOFLT-MEDUHNTESA-N
XLogP3.28
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone?
The IUPAC name of [(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone (CID 56758357) is [(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone is CC[C@H]1CN(C(=O)c2csc(-n3nc(C)cc3C(F)(F)F)n2)CC[C@@]1(C)O.
What is the InChIKey of [(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone?
The InChIKey is BWLKLGAJKDOFLT-MEDUHNTESA-N. The full InChI is InChI=1S/C17H21F3N4O2S/c1-4-11-8-23(6-5-16(11,3)26)14(25)12-9-27-15(21-12)24-13(17(18,19)20)7-10(2)22-24/h7,9,11,26H,4-6,8H2,1-3H3/t11-,16+/m0/s1.
What are the key properties of [(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone?
[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone has a molecular weight of 402.44 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 56758357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).