methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-4-ium-1-yl]-6-(trifluoromethyl)pyridine-2-carboxylate

C15H21F3N3O2+ — CID 59682933

IUPACmethyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-4-ium-1-yl]-6-(trifluoromethyl)pyridine-2-carboxylate
SMILESCC[C@H]1CN(c2ccc(C(=O)OC)nc2C(F)(F)F)[C@H](C)C[NH2+]1
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/p+1/t9-,10+/m1/s1
InChIKeyRYUJFBIUEWUJTG-ZJUUUORDSA-O
MW332.35 g/mol
LogP1.44
Rot. Bonds3

About methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-4-ium-1-yl]-6-(trifluoromethyl)pyridine-2-carboxylate

methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-4-ium-1-yl]-6-(trifluoromethyl)pyridine-2-carboxylate (PubChem CID 59682933) has the molecular formula C15H21F3N3O2+ and a molecular weight of 332.35 g/mol. Its IUPAC name is methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-4-ium-1-yl]-6-(trifluoromethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-4-ium-1-yl]-6-(trifluoromethyl)pyridine-2-carboxylate
PubChem CID59682933
Molecular FormulaC15H21F3N3O2+
Molecular Weight332.35 g/mol
Exact Mass332.16
IUPAC Namemethyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-4-ium-1-yl]-6-(trifluoromethyl)pyridine-2-carboxylate
SMILESCC[C@H]1CN(c2ccc(C(=O)OC)nc2C(F)(F)F)[C@H](C)C[NH2+]1
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/p+1/t9-,10+/m1/s1
InChIKeyRYUJFBIUEWUJTG-ZJUUUORDSA-O
XLogP1.44
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-4-ium-1-yl]-6-(trifluoromethyl)pyridine-2-carboxylate with MolForge

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Related Compounds

Methyl 5-aminopyridine-2-carboxylate
CID 12457877
Methyl 6-[(4-fluorophenyl)carbamoyl]pyridine-2-carboxylate
CID 3965403
5-(p-Fluorobenzylamino)-pyridine-2-carboxylic acid methyl ester
CID 12640162
Methyl 5-amino-6-methylpyridine-2-carboxylate
CID 12640226
Methyl 6-(aminomethyl)picolinate
CID 29921664
Methyl 5,6,7,8-tetrahydro-1,5-naphthyridine-2-carboxylate
CID 122163606
Methyl 5-(butylamino)pyridine-2-carboxylate
CID 12640213
Methyl 6-[(2-fluorophenyl)carbamoyl]pyridine-2-carboxylate
CID 46394478
Methyl 6-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyridine-2-carboxylate
CID 46394503
5,6,7,8-Tetrahydro-1,5-naphthyridine-2-carboxylic acid
CID 46397586
5,6,7,8-Tetrahydro-1,5-naphthyridine-2-carboxylic acid hydrochloride
CID 122156783
Methyl 1,2,3,4-tetrahydro-1,7-naphthyridine-6-carboxylate
CID 131594863

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-4-ium-1-yl]-6-(trifluoromethyl)pyridine-2-carboxylate?
The IUPAC name of methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-4-ium-1-yl]-6-(trifluoromethyl)pyridine-2-carboxylate (CID 59682933) is methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-4-ium-1-yl]-6-(trifluoromethyl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-4-ium-1-yl]-6-(trifluoromethyl)pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-4-ium-1-yl]-6-(trifluoromethyl)pyridine-2-carboxylate is CC[C@H]1CN(c2ccc(C(=O)OC)nc2C(F)(F)F)[C@H](C)C[NH2+]1.
What is the InChIKey of methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-4-ium-1-yl]-6-(trifluoromethyl)pyridine-2-carboxylate?
The InChIKey is RYUJFBIUEWUJTG-ZJUUUORDSA-O. 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/p+1/t9-,10+/m1/s1.
What are the key properties of methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-4-ium-1-yl]-6-(trifluoromethyl)pyridine-2-carboxylate?
methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-4-ium-1-yl]-6-(trifluoromethyl)pyridine-2-carboxylate has a molecular weight of 332.35 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-4-ium-1-yl]-6-(trifluoromethyl)pyridine-2-carboxylate is sourced from PubChem (CID 59682933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).