tert-butyl 4-[8-ethylsulfanyl-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]piperazine-1-carboxylate

C20H25F3N4O3S — CID 177256708

IUPACtert-butyl 4-[8-ethylsulfanyl-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]piperazine-1-carboxylate
SMILESCCSc1cc(C(F)(F)F)cn2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)nc12
InChIInChI=1S/C20H25F3N4O3S/c1-5-31-15-10-13(20(21,22)23)11-27-12-14(24-16(15)27)17(28)25-6-8-26(9-7-25)18(29)30-19(2,3)4/h10-12H,5-9H2,1-4H3
InChIKeyNPCHARFWJFADBQ-UHFFFAOYSA-N
MW458.51 g/mol
LogP4.16
Rot. Bonds3

About tert-butyl 4-[8-ethylsulfanyl-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]piperazine-1-carboxylate

tert-butyl 4-[8-ethylsulfanyl-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]piperazine-1-carboxylate (PubChem CID 177256708) has the molecular formula C20H25F3N4O3S and a molecular weight of 458.51 g/mol. Its IUPAC name is tert-butyl 4-[8-ethylsulfanyl-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[8-ethylsulfanyl-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]piperazine-1-carboxylate
PubChem CID177256708
Molecular FormulaC20H25F3N4O3S
Molecular Weight458.51 g/mol
Exact Mass458.16
IUPAC Nametert-butyl 4-[8-ethylsulfanyl-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]piperazine-1-carboxylate
SMILESCCSc1cc(C(F)(F)F)cn2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)nc12
InChIInChI=1S/C20H25F3N4O3S/c1-5-31-15-10-13(20(21,22)23)11-27-12-14(24-16(15)27)17(28)25-6-8-26(9-7-25)18(29)30-19(2,3)4/h10-12H,5-9H2,1-4H3
InChIKeyNPCHARFWJFADBQ-UHFFFAOYSA-N
XLogP4.16
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[8-ethylsulfanyl-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[8-ethylsulfanyl-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]piperazine-1-carboxylate (CID 177256708) is tert-butyl 4-[8-ethylsulfanyl-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[8-ethylsulfanyl-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[8-ethylsulfanyl-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]piperazine-1-carboxylate is CCSc1cc(C(F)(F)F)cn2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)nc12.
What is the InChIKey of tert-butyl 4-[8-ethylsulfanyl-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]piperazine-1-carboxylate?
The InChIKey is NPCHARFWJFADBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4O3S/c1-5-31-15-10-13(20(21,22)23)11-27-12-14(24-16(15)27)17(28)25-6-8-26(9-7-25)18(29)30-19(2,3)4/h10-12H,5-9H2,1-4H3.
What are the key properties of tert-butyl 4-[8-ethylsulfanyl-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]piperazine-1-carboxylate?
tert-butyl 4-[8-ethylsulfanyl-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]piperazine-1-carboxylate has a molecular weight of 458.51 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[8-ethylsulfanyl-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 177256708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).