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

C15H19ClF3N3O2 — CID 88907233

IUPACmethyl 5-[(2R,5S)-4-chloro-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)CN1Cl
InChIInChI=1S/C15H19ClF3N3O2/c1-4-10-8-21(9(2)7-22(10)16)12-6-5-11(14(23)24-3)20-13(12)15(17,18)19/h5-6,9-10H,4,7-8H2,1-3H3/t9-,10+/m1/s1
InChIKeyFZMIZZTTYRAVKT-ZJUUUORDSA-N
MW365.78 g/mol
LogP3.33
Rot. Bonds3

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

methyl 5-[(2R,5S)-4-chloro-5-ethyl-2-methylpiperazin-1-yl]-6-(trifluoromethyl)pyridine-2-carboxylate (PubChem CID 88907233) has the molecular formula C15H19ClF3N3O2 and a molecular weight of 365.78 g/mol. Its IUPAC name is methyl 5-[(2R,5S)-4-chloro-5-ethyl-2-methylpiperazin-1-yl]-6-(trifluoromethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2R,5S)-4-chloro-5-ethyl-2-methylpiperazin-1-yl]-6-(trifluoromethyl)pyridine-2-carboxylate
PubChem CID88907233
Molecular FormulaC15H19ClF3N3O2
Molecular Weight365.78 g/mol
Exact Mass365.11
IUPAC Namemethyl 5-[(2R,5S)-4-chloro-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)CN1Cl
InChIInChI=1S/C15H19ClF3N3O2/c1-4-10-8-21(9(2)7-22(10)16)12-6-5-11(14(23)24-3)20-13(12)15(17,18)19/h5-6,9-10H,4,7-8H2,1-3H3/t9-,10+/m1/s1
InChIKeyFZMIZZTTYRAVKT-ZJUUUORDSA-N
XLogP3.33
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.78
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2R,5S)-4-chloro-5-ethyl-2-methylpiperazin-1-yl]-6-(trifluoromethyl)pyridine-2-carboxylate?
The IUPAC name of methyl 5-[(2R,5S)-4-chloro-5-ethyl-2-methylpiperazin-1-yl]-6-(trifluoromethyl)pyridine-2-carboxylate (CID 88907233) is methyl 5-[(2R,5S)-4-chloro-5-ethyl-2-methylpiperazin-1-yl]-6-(trifluoromethyl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[(2R,5S)-4-chloro-5-ethyl-2-methylpiperazin-1-yl]-6-(trifluoromethyl)pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[(2R,5S)-4-chloro-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)CN1Cl.
What is the InChIKey of methyl 5-[(2R,5S)-4-chloro-5-ethyl-2-methylpiperazin-1-yl]-6-(trifluoromethyl)pyridine-2-carboxylate?
The InChIKey is FZMIZZTTYRAVKT-ZJUUUORDSA-N. The full InChI is InChI=1S/C15H19ClF3N3O2/c1-4-10-8-21(9(2)7-22(10)16)12-6-5-11(14(23)24-3)20-13(12)15(17,18)19/h5-6,9-10H,4,7-8H2,1-3H3/t9-,10+/m1/s1.
What are the key properties of methyl 5-[(2R,5S)-4-chloro-5-ethyl-2-methylpiperazin-1-yl]-6-(trifluoromethyl)pyridine-2-carboxylate?
methyl 5-[(2R,5S)-4-chloro-5-ethyl-2-methylpiperazin-1-yl]-6-(trifluoromethyl)pyridine-2-carboxylate has a molecular weight of 365.78 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2R,5S)-4-chloro-5-ethyl-2-methylpiperazin-1-yl]-6-(trifluoromethyl)pyridine-2-carboxylate is sourced from PubChem (CID 88907233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).