ethyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]-7-(trifluoromethyl)quinoline-3-carboxylate

C24H24F3N3O3 — CID 22333853

IUPACethyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]-7-(trifluoromethyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2cc(C(F)(F)F)ccc2c1N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C24H24F3N3O3/c1-3-33-23(31)20-15-28-21-14-16(24(25,26)27)4-9-19(21)22(20)30-12-10-29(11-13-30)17-5-7-18(32-2)8-6-17/h4-9,14-15H,3,10-13H2,1-2H3
InChIKeyKUEZFVQHLOJEIM-UHFFFAOYSA-N
MW459.47 g/mol
LogP4.77
Rot. Bonds5

About ethyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]-7-(trifluoromethyl)quinoline-3-carboxylate

ethyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]-7-(trifluoromethyl)quinoline-3-carboxylate (PubChem CID 22333853) has the molecular formula C24H24F3N3O3 and a molecular weight of 459.47 g/mol. Its IUPAC name is ethyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]-7-(trifluoromethyl)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]-7-(trifluoromethyl)quinoline-3-carboxylate
PubChem CID22333853
Molecular FormulaC24H24F3N3O3
Molecular Weight459.47 g/mol
Exact Mass459.18
IUPAC Nameethyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]-7-(trifluoromethyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2cc(C(F)(F)F)ccc2c1N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C24H24F3N3O3/c1-3-33-23(31)20-15-28-21-14-16(24(25,26)27)4-9-19(21)22(20)30-12-10-29(11-13-30)17-5-7-18(32-2)8-6-17/h4-9,14-15H,3,10-13H2,1-2H3
InChIKeyKUEZFVQHLOJEIM-UHFFFAOYSA-N
XLogP4.77
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]-7-(trifluoromethyl)quinoline-3-carboxylate?
The IUPAC name of ethyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]-7-(trifluoromethyl)quinoline-3-carboxylate (CID 22333853) is ethyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]-7-(trifluoromethyl)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]-7-(trifluoromethyl)quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]-7-(trifluoromethyl)quinoline-3-carboxylate is CCOC(=O)c1cnc2cc(C(F)(F)F)ccc2c1N1CCN(c2ccc(OC)cc2)CC1.
What is the InChIKey of ethyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]-7-(trifluoromethyl)quinoline-3-carboxylate?
The InChIKey is KUEZFVQHLOJEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O3/c1-3-33-23(31)20-15-28-21-14-16(24(25,26)27)4-9-19(21)22(20)30-12-10-29(11-13-30)17-5-7-18(32-2)8-6-17/h4-9,14-15H,3,10-13H2,1-2H3.
What are the key properties of ethyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]-7-(trifluoromethyl)quinoline-3-carboxylate?
ethyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]-7-(trifluoromethyl)quinoline-3-carboxylate has a molecular weight of 459.47 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]-7-(trifluoromethyl)quinoline-3-carboxylate is sourced from PubChem (CID 22333853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).