methyl 2-[4-[[4-bromo-5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-methylamino]piperidin-1-yl]-1,3-thiazole-5-carboxylate

C16H17BrF3N5O3S — CID 162539504

IUPACmethyl 2-[4-[[4-bromo-5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-methylamino]piperidin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(N2CCC(N(C)C(=O)c3n[nH]c(C(F)(F)F)c3Br)CC2)s1
InChIInChI=1S/C16H17BrF3N5O3S/c1-24(13(26)11-10(17)12(23-22-11)16(18,19)20)8-3-5-25(6-4-8)15-21-7-9(29-15)14(27)28-2/h7-8H,3-6H2,1-2H3,(H,22,23)
InChIKeyUJFXVJHEDBOZGT-UHFFFAOYSA-N
MW496.31 g/mol
LogP3.18
Rot. Bonds4

About methyl 2-[4-[[4-bromo-5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-methylamino]piperidin-1-yl]-1,3-thiazole-5-carboxylate

methyl 2-[4-[[4-bromo-5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-methylamino]piperidin-1-yl]-1,3-thiazole-5-carboxylate (PubChem CID 162539504) has the molecular formula C16H17BrF3N5O3S and a molecular weight of 496.31 g/mol. Its IUPAC name is methyl 2-[4-[[4-bromo-5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-methylamino]piperidin-1-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-[[4-bromo-5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-methylamino]piperidin-1-yl]-1,3-thiazole-5-carboxylate
PubChem CID162539504
Molecular FormulaC16H17BrF3N5O3S
Molecular Weight496.31 g/mol
Exact Mass495.02
IUPAC Namemethyl 2-[4-[[4-bromo-5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-methylamino]piperidin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(N2CCC(N(C)C(=O)c3n[nH]c(C(F)(F)F)c3Br)CC2)s1
InChIInChI=1S/C16H17BrF3N5O3S/c1-24(13(26)11-10(17)12(23-22-11)16(18,19)20)8-3-5-25(6-4-8)15-21-7-9(29-15)14(27)28-2/h7-8H,3-6H2,1-2H3,(H,22,23)
InChIKeyUJFXVJHEDBOZGT-UHFFFAOYSA-N
XLogP3.18
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.31
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[4-bromo-5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-methylamino]piperidin-1-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[4-[[4-bromo-5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-methylamino]piperidin-1-yl]-1,3-thiazole-5-carboxylate (CID 162539504) is methyl 2-[4-[[4-bromo-5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-methylamino]piperidin-1-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[4-[[4-bromo-5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-methylamino]piperidin-1-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[4-[[4-bromo-5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-methylamino]piperidin-1-yl]-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(N2CCC(N(C)C(=O)c3n[nH]c(C(F)(F)F)c3Br)CC2)s1.
What is the InChIKey of methyl 2-[4-[[4-bromo-5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-methylamino]piperidin-1-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is UJFXVJHEDBOZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrF3N5O3S/c1-24(13(26)11-10(17)12(23-22-11)16(18,19)20)8-3-5-25(6-4-8)15-21-7-9(29-15)14(27)28-2/h7-8H,3-6H2,1-2H3,(H,22,23).
What are the key properties of methyl 2-[4-[[4-bromo-5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-methylamino]piperidin-1-yl]-1,3-thiazole-5-carboxylate?
methyl 2-[4-[[4-bromo-5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-methylamino]piperidin-1-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 496.31 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[4-bromo-5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-methylamino]piperidin-1-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 162539504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).