[2-[(6-methyl-5-piperazin-1-yl-2-pyridinyl)amino]-2-oxoethyl] 2,2,2-trifluoroacetate

C14H17F3N4O3 — CID 174227001

IUPAC[2-[(6-methyl-5-piperazin-1-yl-2-pyridinyl)amino]-2-oxoethyl] 2,2,2-trifluoroacetate
SMILESCc1nc(NC(=O)COC(=O)C(F)(F)F)ccc1N1CCNCC1
InChIInChI=1S/C14H17F3N4O3/c1-9-10(21-6-4-18-5-7-21)2-3-11(19-9)20-12(22)8-24-13(23)14(15,16)17/h2-3,18H,4-8H2,1H3,(H,19,20,22)
InChIKeyXONGFSNUGLHUNZ-UHFFFAOYSA-N
MW346.31 g/mol
LogP0.84
Rot. Bonds4

About [2-[(6-methyl-5-piperazin-1-yl-2-pyridinyl)amino]-2-oxoethyl] 2,2,2-trifluoroacetate

[2-[(6-methyl-5-piperazin-1-yl-2-pyridinyl)amino]-2-oxoethyl] 2,2,2-trifluoroacetate (PubChem CID 174227001) has the molecular formula C14H17F3N4O3 and a molecular weight of 346.31 g/mol. Its IUPAC name is [2-[(6-methyl-5-piperazin-1-yl-2-pyridinyl)amino]-2-oxoethyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[(6-methyl-5-piperazin-1-yl-2-pyridinyl)amino]-2-oxoethyl] 2,2,2-trifluoroacetate
PubChem CID174227001
Molecular FormulaC14H17F3N4O3
Molecular Weight346.31 g/mol
Exact Mass346.13
IUPAC Name[2-[(6-methyl-5-piperazin-1-yl-2-pyridinyl)amino]-2-oxoethyl] 2,2,2-trifluoroacetate
SMILESCc1nc(NC(=O)COC(=O)C(F)(F)F)ccc1N1CCNCC1
InChIInChI=1S/C14H17F3N4O3/c1-9-10(21-6-4-18-5-7-21)2-3-11(19-9)20-12(22)8-24-13(23)14(15,16)17/h2-3,18H,4-8H2,1H3,(H,19,20,22)
InChIKeyXONGFSNUGLHUNZ-UHFFFAOYSA-N
XLogP0.84
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(6-methyl-5-piperazin-1-yl-2-pyridinyl)amino]-2-oxoethyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[(6-methyl-5-piperazin-1-yl-2-pyridinyl)amino]-2-oxoethyl] 2,2,2-trifluoroacetate (CID 174227001) is [2-[(6-methyl-5-piperazin-1-yl-2-pyridinyl)amino]-2-oxoethyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[(6-methyl-5-piperazin-1-yl-2-pyridinyl)amino]-2-oxoethyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[(6-methyl-5-piperazin-1-yl-2-pyridinyl)amino]-2-oxoethyl] 2,2,2-trifluoroacetate is Cc1nc(NC(=O)COC(=O)C(F)(F)F)ccc1N1CCNCC1.
What is the InChIKey of [2-[(6-methyl-5-piperazin-1-yl-2-pyridinyl)amino]-2-oxoethyl] 2,2,2-trifluoroacetate?
The InChIKey is XONGFSNUGLHUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4O3/c1-9-10(21-6-4-18-5-7-21)2-3-11(19-9)20-12(22)8-24-13(23)14(15,16)17/h2-3,18H,4-8H2,1H3,(H,19,20,22).
What are the key properties of [2-[(6-methyl-5-piperazin-1-yl-2-pyridinyl)amino]-2-oxoethyl] 2,2,2-trifluoroacetate?
[2-[(6-methyl-5-piperazin-1-yl-2-pyridinyl)amino]-2-oxoethyl] 2,2,2-trifluoroacetate has a molecular weight of 346.31 g/mol, XLogP of 0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-methyl-5-piperazin-1-yl-2-pyridinyl)amino]-2-oxoethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 174227001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).