methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-1-yl]-6-(trifluoromethyl)pyridine-2-carboxylate

C15H20F3N3O2 — CID 59432832

IUPACmethyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-1-yl]-6-(trifluoromethyl)pyridine-2-carboxylate
SMILESCC[C@H]1CN(c2ccc(C(=O)OC)nc2C(F)(F)F)[C@H](C)CN1
InChIInChI=1S/C15H20F3N3O2/c1-4-10-8-21(9(2)7-19-10)12-6-5-11(14(22)23-3)20-13(12)15(16,17)18/h5-6,9-10,19H,4,7-8H2,1-3H3/t9-,10+/m1/s1
InChIKeyRYUJFBIUEWUJTG-ZJUUUORDSA-N
MW331.34 g/mol
LogP2.46
Rot. Bonds3

About methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-1-yl]-6-(trifluoromethyl)pyridine-2-carboxylate

methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-1-yl]-6-(trifluoromethyl)pyridine-2-carboxylate (PubChem CID 59432832) has the molecular formula C15H20F3N3O2 and a molecular weight of 331.34 g/mol. Its IUPAC name is methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-1-yl]-6-(trifluoromethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-1-yl]-6-(trifluoromethyl)pyridine-2-carboxylate
PubChem CID59432832
Molecular FormulaC15H20F3N3O2
Molecular Weight331.34 g/mol
Exact Mass331.15
IUPAC Namemethyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-1-yl]-6-(trifluoromethyl)pyridine-2-carboxylate
SMILESCC[C@H]1CN(c2ccc(C(=O)OC)nc2C(F)(F)F)[C@H](C)CN1
InChIInChI=1S/C15H20F3N3O2/c1-4-10-8-21(9(2)7-19-10)12-6-5-11(14(22)23-3)20-13(12)15(16,17)18/h5-6,9-10,19H,4,7-8H2,1-3H3/t9-,10+/m1/s1
InChIKeyRYUJFBIUEWUJTG-ZJUUUORDSA-N
XLogP2.46
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-1-yl]-6-(trifluoromethyl)pyridine-2-carboxylate?
The IUPAC name of methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-1-yl]-6-(trifluoromethyl)pyridine-2-carboxylate (CID 59432832) is methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-1-yl]-6-(trifluoromethyl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-1-yl]-6-(trifluoromethyl)pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-1-yl]-6-(trifluoromethyl)pyridine-2-carboxylate is CC[C@H]1CN(c2ccc(C(=O)OC)nc2C(F)(F)F)[C@H](C)CN1.
What is the InChIKey of methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-1-yl]-6-(trifluoromethyl)pyridine-2-carboxylate?
The InChIKey is RYUJFBIUEWUJTG-ZJUUUORDSA-N. The full InChI is InChI=1S/C15H20F3N3O2/c1-4-10-8-21(9(2)7-19-10)12-6-5-11(14(22)23-3)20-13(12)15(16,17)18/h5-6,9-10,19H,4,7-8H2,1-3H3/t9-,10+/m1/s1.
What are the key properties of methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-1-yl]-6-(trifluoromethyl)pyridine-2-carboxylate?
methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-1-yl]-6-(trifluoromethyl)pyridine-2-carboxylate has a molecular weight of 331.34 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-1-yl]-6-(trifluoromethyl)pyridine-2-carboxylate is sourced from PubChem (CID 59432832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).