[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoate

C16H17F3N4O4S — CID 47087423

IUPAC[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoate
SMILESCc1csc(C(O)(CC(=O)OCC(=O)N(CCC#N)CCC#N)C(F)(F)F)n1
InChIInChI=1S/C16H17F3N4O4S/c1-11-10-28-14(22-11)15(26,16(17,18)19)8-13(25)27-9-12(24)23(6-2-4-20)7-3-5-21/h10,26H,2-3,6-9H2,1H3
InChIKeyQQXDJFFVCQLIJU-UHFFFAOYSA-N
MW418.40 g/mol
LogP1.79
Rot. Bonds9

About [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoate

[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoate (PubChem CID 47087423) has the molecular formula C16H17F3N4O4S and a molecular weight of 418.40 g/mol. Its IUPAC name is [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoate.

Molecular Properties

Compound Name[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoate
PubChem CID47087423
Molecular FormulaC16H17F3N4O4S
Molecular Weight418.40 g/mol
Exact Mass418.09
IUPAC Name[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoate
SMILESCc1csc(C(O)(CC(=O)OCC(=O)N(CCC#N)CCC#N)C(F)(F)F)n1
InChIInChI=1S/C16H17F3N4O4S/c1-11-10-28-14(22-11)15(26,16(17,18)19)8-13(25)27-9-12(24)23(6-2-4-20)7-3-5-21/h10,26H,2-3,6-9H2,1H3
InChIKeyQQXDJFFVCQLIJU-UHFFFAOYSA-N
XLogP1.79
TPSA127.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoate?
The IUPAC name of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoate (CID 47087423) is [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoate.
What is the SMILES notation for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoate?
The canonical SMILES for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoate is Cc1csc(C(O)(CC(=O)OCC(=O)N(CCC#N)CCC#N)C(F)(F)F)n1.
What is the InChIKey of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoate?
The InChIKey is QQXDJFFVCQLIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O4S/c1-11-10-28-14(22-11)15(26,16(17,18)19)8-13(25)27-9-12(24)23(6-2-4-20)7-3-5-21/h10,26H,2-3,6-9H2,1H3.
What are the key properties of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoate?
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoate has a molecular weight of 418.40 g/mol, XLogP of 1.79, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoate is sourced from PubChem (CID 47087423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).