ethyl 4-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,3-thiazole-2-carboxylate

C17H18ClF3N4O2S — CID 47028641

IUPACethyl 4-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(CN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cs1
InChIInChI=1S/C17H18ClF3N4O2S/c1-2-27-16(26)15-23-12(10-28-15)9-24-3-5-25(6-4-24)14-13(18)7-11(8-22-14)17(19,20)21/h7-8,10H,2-6,9H2,1H3
InChIKeyZGCGWIHBAXLCMY-UHFFFAOYSA-N
MW434.87 g/mol
LogP3.71
Rot. Bonds5

About ethyl 4-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,3-thiazole-2-carboxylate

ethyl 4-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,3-thiazole-2-carboxylate (PubChem CID 47028641) has the molecular formula C17H18ClF3N4O2S and a molecular weight of 434.87 g/mol. Its IUPAC name is ethyl 4-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,3-thiazole-2-carboxylate
PubChem CID47028641
Molecular FormulaC17H18ClF3N4O2S
Molecular Weight434.87 g/mol
Exact Mass434.08
IUPAC Nameethyl 4-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(CN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cs1
InChIInChI=1S/C17H18ClF3N4O2S/c1-2-27-16(26)15-23-12(10-28-15)9-24-3-5-25(6-4-24)14-13(18)7-11(8-22-14)17(19,20)21/h7-8,10H,2-6,9H2,1H3
InChIKeyZGCGWIHBAXLCMY-UHFFFAOYSA-N
XLogP3.71
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.87
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 4-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,3-thiazole-2-carboxylate (CID 47028641) is ethyl 4-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 4-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 4-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(CN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cs1.
What is the InChIKey of ethyl 4-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,3-thiazole-2-carboxylate?
The InChIKey is ZGCGWIHBAXLCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF3N4O2S/c1-2-27-16(26)15-23-12(10-28-15)9-24-3-5-25(6-4-24)14-13(18)7-11(8-22-14)17(19,20)21/h7-8,10H,2-6,9H2,1H3.
What are the key properties of ethyl 4-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,3-thiazole-2-carboxylate?
ethyl 4-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,3-thiazole-2-carboxylate has a molecular weight of 434.87 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 47028641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).