2,2,2-trifluoroethyl 2-(4-methylpiperazin-1-yl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate

C15H17F6N3O3 — CID 87426340

IUPAC2,2,2-trifluoroethyl 2-(4-methylpiperazin-1-yl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
SMILESCN1CCN(c2nc(OCC(F)(F)F)ccc2C(=O)OCC(F)(F)F)CC1
InChIInChI=1S/C15H17F6N3O3/c1-23-4-6-24(7-5-23)12-10(13(25)27-9-15(19,20)21)2-3-11(22-12)26-8-14(16,17)18/h2-3H,4-9H2,1H3
InChIKeyUVDQDFSOEXTTMC-UHFFFAOYSA-N
MW401.31 g/mol
LogP2.49
Rot. Bonds5

About 2,2,2-trifluoroethyl 2-(4-methylpiperazin-1-yl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate

2,2,2-trifluoroethyl 2-(4-methylpiperazin-1-yl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate (PubChem CID 87426340) has the molecular formula C15H17F6N3O3 and a molecular weight of 401.31 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-(4-methylpiperazin-1-yl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-(4-methylpiperazin-1-yl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
PubChem CID87426340
Molecular FormulaC15H17F6N3O3
Molecular Weight401.31 g/mol
Exact Mass401.12
IUPAC Name2,2,2-trifluoroethyl 2-(4-methylpiperazin-1-yl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
SMILESCN1CCN(c2nc(OCC(F)(F)F)ccc2C(=O)OCC(F)(F)F)CC1
InChIInChI=1S/C15H17F6N3O3/c1-23-4-6-24(7-5-23)12-10(13(25)27-9-15(19,20)21)2-3-11(22-12)26-8-14(16,17)18/h2-3H,4-9H2,1H3
InChIKeyUVDQDFSOEXTTMC-UHFFFAOYSA-N
XLogP2.49
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.31
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-(4-methylpiperazin-1-yl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 2-(4-methylpiperazin-1-yl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate (CID 87426340) is 2,2,2-trifluoroethyl 2-(4-methylpiperazin-1-yl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-(4-methylpiperazin-1-yl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-(4-methylpiperazin-1-yl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate is CN1CCN(c2nc(OCC(F)(F)F)ccc2C(=O)OCC(F)(F)F)CC1.
What is the InChIKey of 2,2,2-trifluoroethyl 2-(4-methylpiperazin-1-yl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate?
The InChIKey is UVDQDFSOEXTTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F6N3O3/c1-23-4-6-24(7-5-23)12-10(13(25)27-9-15(19,20)21)2-3-11(22-12)26-8-14(16,17)18/h2-3H,4-9H2,1H3.
What are the key properties of 2,2,2-trifluoroethyl 2-(4-methylpiperazin-1-yl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate?
2,2,2-trifluoroethyl 2-(4-methylpiperazin-1-yl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate has a molecular weight of 401.31 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-(4-methylpiperazin-1-yl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate is sourced from PubChem (CID 87426340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).