ethyl 8-methoxy-4-[4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]quinoline-3-carboxylate

C24H24F3N3O4 — CID 162657197

IUPACethyl 8-methoxy-4-[4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(OC)cccc2c1N1CCN(c2ccccc2OC(F)(F)F)CC1
InChIInChI=1S/C24H24F3N3O4/c1-3-33-23(31)17-15-28-21-16(7-6-10-20(21)32-2)22(17)30-13-11-29(12-14-30)18-8-4-5-9-19(18)34-24(25,26)27/h4-10,15H,3,11-14H2,1-2H3
InChIKeyZPTDVPXWVUZVAA-UHFFFAOYSA-N
MW475.47 g/mol
LogP4.65
Rot. Bonds6

About ethyl 8-methoxy-4-[4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]quinoline-3-carboxylate

ethyl 8-methoxy-4-[4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]quinoline-3-carboxylate (PubChem CID 162657197) has the molecular formula C24H24F3N3O4 and a molecular weight of 475.47 g/mol. Its IUPAC name is ethyl 8-methoxy-4-[4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-methoxy-4-[4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]quinoline-3-carboxylate
PubChem CID162657197
Molecular FormulaC24H24F3N3O4
Molecular Weight475.47 g/mol
Exact Mass475.17
IUPAC Nameethyl 8-methoxy-4-[4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(OC)cccc2c1N1CCN(c2ccccc2OC(F)(F)F)CC1
InChIInChI=1S/C24H24F3N3O4/c1-3-33-23(31)17-15-28-21-16(7-6-10-20(21)32-2)22(17)30-13-11-29(12-14-30)18-8-4-5-9-19(18)34-24(25,26)27/h4-10,15H,3,11-14H2,1-2H3
InChIKeyZPTDVPXWVUZVAA-UHFFFAOYSA-N
XLogP4.65
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.47
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-methoxy-4-[4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]quinoline-3-carboxylate?
The IUPAC name of ethyl 8-methoxy-4-[4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]quinoline-3-carboxylate (CID 162657197) is ethyl 8-methoxy-4-[4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 8-methoxy-4-[4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]quinoline-3-carboxylate?
The canonical SMILES for ethyl 8-methoxy-4-[4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]quinoline-3-carboxylate is CCOC(=O)c1cnc2c(OC)cccc2c1N1CCN(c2ccccc2OC(F)(F)F)CC1.
What is the InChIKey of ethyl 8-methoxy-4-[4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]quinoline-3-carboxylate?
The InChIKey is ZPTDVPXWVUZVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O4/c1-3-33-23(31)17-15-28-21-16(7-6-10-20(21)32-2)22(17)30-13-11-29(12-14-30)18-8-4-5-9-19(18)34-24(25,26)27/h4-10,15H,3,11-14H2,1-2H3.
What are the key properties of ethyl 8-methoxy-4-[4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]quinoline-3-carboxylate?
ethyl 8-methoxy-4-[4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]quinoline-3-carboxylate has a molecular weight of 475.47 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-methoxy-4-[4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]quinoline-3-carboxylate is sourced from PubChem (CID 162657197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).