ethyl 4-(4-acetylpiperazin-1-yl)-7-(trifluoromethyl)quinoline-3-carboxylate

C19H20F3N3O3 — CID 9179271

IUPACethyl 4-(4-acetylpiperazin-1-yl)-7-(trifluoromethyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2cc(C(F)(F)F)ccc2c1N1CCN(C(C)=O)CC1
InChIInChI=1S/C19H20F3N3O3/c1-3-28-18(27)15-11-23-16-10-13(19(20,21)22)4-5-14(16)17(15)25-8-6-24(7-9-25)12(2)26/h4-5,10-11H,3,6-9H2,1-2H3
InChIKeyPEFNIDDRFHFOFA-UHFFFAOYSA-N
MW395.38 g/mol
LogP3.10
Rot. Bonds3

About ethyl 4-(4-acetylpiperazin-1-yl)-7-(trifluoromethyl)quinoline-3-carboxylate

ethyl 4-(4-acetylpiperazin-1-yl)-7-(trifluoromethyl)quinoline-3-carboxylate (PubChem CID 9179271) has the molecular formula C19H20F3N3O3 and a molecular weight of 395.38 g/mol. Its IUPAC name is ethyl 4-(4-acetylpiperazin-1-yl)-7-(trifluoromethyl)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-acetylpiperazin-1-yl)-7-(trifluoromethyl)quinoline-3-carboxylate
PubChem CID9179271
Molecular FormulaC19H20F3N3O3
Molecular Weight395.38 g/mol
Exact Mass395.15
IUPAC Nameethyl 4-(4-acetylpiperazin-1-yl)-7-(trifluoromethyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2cc(C(F)(F)F)ccc2c1N1CCN(C(C)=O)CC1
InChIInChI=1S/C19H20F3N3O3/c1-3-28-18(27)15-11-23-16-10-13(19(20,21)22)4-5-14(16)17(15)25-8-6-24(7-9-25)12(2)26/h4-5,10-11H,3,6-9H2,1-2H3
InChIKeyPEFNIDDRFHFOFA-UHFFFAOYSA-N
XLogP3.10
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-acetylpiperazin-1-yl)-7-(trifluoromethyl)quinoline-3-carboxylate?
The IUPAC name of ethyl 4-(4-acetylpiperazin-1-yl)-7-(trifluoromethyl)quinoline-3-carboxylate (CID 9179271) is ethyl 4-(4-acetylpiperazin-1-yl)-7-(trifluoromethyl)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-acetylpiperazin-1-yl)-7-(trifluoromethyl)quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-(4-acetylpiperazin-1-yl)-7-(trifluoromethyl)quinoline-3-carboxylate is CCOC(=O)c1cnc2cc(C(F)(F)F)ccc2c1N1CCN(C(C)=O)CC1.
What is the InChIKey of ethyl 4-(4-acetylpiperazin-1-yl)-7-(trifluoromethyl)quinoline-3-carboxylate?
The InChIKey is PEFNIDDRFHFOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O3/c1-3-28-18(27)15-11-23-16-10-13(19(20,21)22)4-5-14(16)17(15)25-8-6-24(7-9-25)12(2)26/h4-5,10-11H,3,6-9H2,1-2H3.
What are the key properties of ethyl 4-(4-acetylpiperazin-1-yl)-7-(trifluoromethyl)quinoline-3-carboxylate?
ethyl 4-(4-acetylpiperazin-1-yl)-7-(trifluoromethyl)quinoline-3-carboxylate has a molecular weight of 395.38 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-acetylpiperazin-1-yl)-7-(trifluoromethyl)quinoline-3-carboxylate is sourced from PubChem (CID 9179271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).