ethyl 2-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]acetate;ethyl 2-[6-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]acetate

C25H29ClF6N4O4 — CID 159823344

IUPACethyl 2-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]acetate;ethyl 2-[6-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1nc(Cl)ccc1C(F)(F)F.CCOC(=O)Cc1nc(N2CCN(C)CC2)ccc1C(F)(F)F
InChIInChI=1S/C15H20F3N3O2.C10H9ClF3NO2/c1-3-23-14(22)10-12-11(15(16,17)18)4-5-13(19-12)21-8-6-20(2)7-9-21;1-2-17-9(16)5-7-6(10(12,13)14)3-4-8(11)15-7/h4-5H,3,6-10H2,1-2H3;3-4H,2,5H2,1H3
InChIKeyNMNDEJOZAUWALC-UHFFFAOYSA-N
MW598.97 g/mol
LogP4.82
Rot. Bonds7

About ethyl 2-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]acetate;ethyl 2-[6-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]acetate

ethyl 2-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]acetate;ethyl 2-[6-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]acetate (PubChem CID 159823344) has the molecular formula C25H29ClF6N4O4 and a molecular weight of 598.97 g/mol. Its IUPAC name is ethyl 2-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]acetate;ethyl 2-[6-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]acetate;ethyl 2-[6-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]acetate
PubChem CID159823344
Molecular FormulaC25H29ClF6N4O4
Molecular Weight598.97 g/mol
Exact Mass598.18
IUPAC Nameethyl 2-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]acetate;ethyl 2-[6-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1nc(Cl)ccc1C(F)(F)F.CCOC(=O)Cc1nc(N2CCN(C)CC2)ccc1C(F)(F)F
InChIInChI=1S/C15H20F3N3O2.C10H9ClF3NO2/c1-3-23-14(22)10-12-11(15(16,17)18)4-5-13(19-12)21-8-6-20(2)7-9-21;1-2-17-9(16)5-7-6(10(12,13)14)3-4-8(11)15-7/h4-5H,3,6-10H2,1-2H3;3-4H,2,5H2,1H3
InChIKeyNMNDEJOZAUWALC-UHFFFAOYSA-N
XLogP4.82
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.97
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]acetate;ethyl 2-[6-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]acetate?
The IUPAC name of ethyl 2-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]acetate;ethyl 2-[6-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]acetate (CID 159823344) is ethyl 2-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]acetate;ethyl 2-[6-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]acetate;ethyl 2-[6-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]acetate;ethyl 2-[6-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]acetate is CCOC(=O)Cc1nc(Cl)ccc1C(F)(F)F.CCOC(=O)Cc1nc(N2CCN(C)CC2)ccc1C(F)(F)F.
What is the InChIKey of ethyl 2-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]acetate;ethyl 2-[6-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]acetate?
The InChIKey is NMNDEJOZAUWALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O2.C10H9ClF3NO2/c1-3-23-14(22)10-12-11(15(16,17)18)4-5-13(19-12)21-8-6-20(2)7-9-21;1-2-17-9(16)5-7-6(10(12,13)14)3-4-8(11)15-7/h4-5H,3,6-10H2,1-2H3;3-4H,2,5H2,1H3.
What are the key properties of ethyl 2-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]acetate;ethyl 2-[6-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]acetate?
ethyl 2-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]acetate;ethyl 2-[6-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]acetate has a molecular weight of 598.97 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]acetate;ethyl 2-[6-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]acetate is sourced from PubChem (CID 159823344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).