methyl 5-[(3R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate

C17H24F3N3O4S — CID 121410120

IUPACmethyl 5-[(3R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
SMILESCC[C@@H]1CN(c2sc(C(F)(F)F)nc2C(=O)OC)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H24F3N3O4S/c1-6-10-9-22(7-8-23(10)15(25)27-16(2,3)4)12-11(13(24)26-5)21-14(28-12)17(18,19)20/h10H,6-9H2,1-5H3/t10-/m1/s1
InChIKeyGVARGNGFIJVKJP-SNVBAGLBSA-N
MW423.46 g/mol
LogP3.78
Rot. Bonds3

About methyl 5-[(3R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate

methyl 5-[(3R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate (PubChem CID 121410120) has the molecular formula C17H24F3N3O4S and a molecular weight of 423.46 g/mol. Its IUPAC name is methyl 5-[(3R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(3R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
PubChem CID121410120
Molecular FormulaC17H24F3N3O4S
Molecular Weight423.46 g/mol
Exact Mass423.14
IUPAC Namemethyl 5-[(3R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
SMILESCC[C@@H]1CN(c2sc(C(F)(F)F)nc2C(=O)OC)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H24F3N3O4S/c1-6-10-9-22(7-8-23(10)15(25)27-16(2,3)4)12-11(13(24)26-5)21-14(28-12)17(18,19)20/h10H,6-9H2,1-5H3/t10-/m1/s1
InChIKeyGVARGNGFIJVKJP-SNVBAGLBSA-N
XLogP3.78
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-[(3R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate (CID 121410120) is methyl 5-[(3R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-[(3R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-[(3R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate is CC[C@@H]1CN(c2sc(C(F)(F)F)nc2C(=O)OC)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of methyl 5-[(3R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate?
The InChIKey is GVARGNGFIJVKJP-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H24F3N3O4S/c1-6-10-9-22(7-8-23(10)15(25)27-16(2,3)4)12-11(13(24)26-5)21-14(28-12)17(18,19)20/h10H,6-9H2,1-5H3/t10-/m1/s1.
What are the key properties of methyl 5-[(3R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate?
methyl 5-[(3R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate has a molecular weight of 423.46 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 121410120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).