ethyl 4-[4-[3-(4-ethylpiperazin-1-yl)propylamino]anilino]-6-(trifluoromethyl)quinoline-3-carboxylate

C28H34F3N5O2 — CID 122193452

IUPACethyl 4-[4-[3-(4-ethylpiperazin-1-yl)propylamino]anilino]-6-(trifluoromethyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(C(F)(F)F)cc2c1Nc1ccc(NCCCN2CCN(CC)CC2)cc1
InChIInChI=1S/C28H34F3N5O2/c1-3-35-14-16-36(17-15-35)13-5-12-32-21-7-9-22(10-8-21)34-26-23-18-20(28(29,30)31)6-11-25(23)33-19-24(26)27(37)38-4-2/h6-11,18-19,32H,3-5,12-17H2,1-2H3,(H,33,34)
InChIKeyJXMKJNIOAIGALY-UHFFFAOYSA-N
MW529.61 g/mol
LogP5.61
Rot. Bonds10

About ethyl 4-[4-[3-(4-ethylpiperazin-1-yl)propylamino]anilino]-6-(trifluoromethyl)quinoline-3-carboxylate

ethyl 4-[4-[3-(4-ethylpiperazin-1-yl)propylamino]anilino]-6-(trifluoromethyl)quinoline-3-carboxylate (PubChem CID 122193452) has the molecular formula C28H34F3N5O2 and a molecular weight of 529.61 g/mol. Its IUPAC name is ethyl 4-[4-[3-(4-ethylpiperazin-1-yl)propylamino]anilino]-6-(trifluoromethyl)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[3-(4-ethylpiperazin-1-yl)propylamino]anilino]-6-(trifluoromethyl)quinoline-3-carboxylate
PubChem CID122193452
Molecular FormulaC28H34F3N5O2
Molecular Weight529.61 g/mol
Exact Mass529.27
IUPAC Nameethyl 4-[4-[3-(4-ethylpiperazin-1-yl)propylamino]anilino]-6-(trifluoromethyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(C(F)(F)F)cc2c1Nc1ccc(NCCCN2CCN(CC)CC2)cc1
InChIInChI=1S/C28H34F3N5O2/c1-3-35-14-16-36(17-15-35)13-5-12-32-21-7-9-22(10-8-21)34-26-23-18-20(28(29,30)31)6-11-25(23)33-19-24(26)27(37)38-4-2/h6-11,18-19,32H,3-5,12-17H2,1-2H3,(H,33,34)
InChIKeyJXMKJNIOAIGALY-UHFFFAOYSA-N
XLogP5.61
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.61
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[3-(4-ethylpiperazin-1-yl)propylamino]anilino]-6-(trifluoromethyl)quinoline-3-carboxylate?
The IUPAC name of ethyl 4-[4-[3-(4-ethylpiperazin-1-yl)propylamino]anilino]-6-(trifluoromethyl)quinoline-3-carboxylate (CID 122193452) is ethyl 4-[4-[3-(4-ethylpiperazin-1-yl)propylamino]anilino]-6-(trifluoromethyl)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-[4-[3-(4-ethylpiperazin-1-yl)propylamino]anilino]-6-(trifluoromethyl)quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-[4-[3-(4-ethylpiperazin-1-yl)propylamino]anilino]-6-(trifluoromethyl)quinoline-3-carboxylate is CCOC(=O)c1cnc2ccc(C(F)(F)F)cc2c1Nc1ccc(NCCCN2CCN(CC)CC2)cc1.
What is the InChIKey of ethyl 4-[4-[3-(4-ethylpiperazin-1-yl)propylamino]anilino]-6-(trifluoromethyl)quinoline-3-carboxylate?
The InChIKey is JXMKJNIOAIGALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N5O2/c1-3-35-14-16-36(17-15-35)13-5-12-32-21-7-9-22(10-8-21)34-26-23-18-20(28(29,30)31)6-11-25(23)33-19-24(26)27(37)38-4-2/h6-11,18-19,32H,3-5,12-17H2,1-2H3,(H,33,34).
What are the key properties of ethyl 4-[4-[3-(4-ethylpiperazin-1-yl)propylamino]anilino]-6-(trifluoromethyl)quinoline-3-carboxylate?
ethyl 4-[4-[3-(4-ethylpiperazin-1-yl)propylamino]anilino]-6-(trifluoromethyl)quinoline-3-carboxylate has a molecular weight of 529.61 g/mol, XLogP of 5.61, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[3-(4-ethylpiperazin-1-yl)propylamino]anilino]-6-(trifluoromethyl)quinoline-3-carboxylate is sourced from PubChem (CID 122193452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).