ethyl 2-[1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate

C18H20ClF3N4O3S — CID 66911512

IUPACethyl 2-[1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(C2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)CC2)n1
InChIInChI=1S/C18H20ClF3N4O3S/c1-3-29-17(28)12-9-30-16(23-12)11-4-6-25(7-5-11)13(27)8-26-10(2)14(19)15(24-26)18(20,21)22/h9,11H,3-8H2,1-2H3
InChIKeyIAKVLJPKFBGQMN-UHFFFAOYSA-N
MW464.90 g/mol
LogP3.90
Rot. Bonds5

About ethyl 2-[1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate

ethyl 2-[1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate (PubChem CID 66911512) has the molecular formula C18H20ClF3N4O3S and a molecular weight of 464.90 g/mol. Its IUPAC name is ethyl 2-[1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate
PubChem CID66911512
Molecular FormulaC18H20ClF3N4O3S
Molecular Weight464.90 g/mol
Exact Mass464.09
IUPAC Nameethyl 2-[1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(C2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)CC2)n1
InChIInChI=1S/C18H20ClF3N4O3S/c1-3-29-17(28)12-9-30-16(23-12)11-4-6-25(7-5-11)13(27)8-26-10(2)14(19)15(24-26)18(20,21)22/h9,11H,3-8H2,1-2H3
InChIKeyIAKVLJPKFBGQMN-UHFFFAOYSA-N
XLogP3.90
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.90
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate (CID 66911512) is ethyl 2-[1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(C2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)CC2)n1.
What is the InChIKey of ethyl 2-[1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is IAKVLJPKFBGQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClF3N4O3S/c1-3-29-17(28)12-9-30-16(23-12)11-4-6-25(7-5-11)13(27)8-26-10(2)14(19)15(24-26)18(20,21)22/h9,11H,3-8H2,1-2H3.
What are the key properties of ethyl 2-[1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate?
ethyl 2-[1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 464.90 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 66911512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).