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

C28H33F3N4O3 — CID 122193399

IUPACethyl 4-[4-[3-(4-ethylpiperazin-1-yl)propoxy]anilino]-6-(trifluoromethyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(C(F)(F)F)cc2c1Nc1ccc(OCCCN2CCN(CC)CC2)cc1
InChIInChI=1S/C28H33F3N4O3/c1-3-34-13-15-35(16-14-34)12-5-17-38-22-9-7-21(8-10-22)33-26-23-18-20(28(29,30)31)6-11-25(23)32-19-24(26)27(36)37-4-2/h6-11,18-19H,3-5,12-17H2,1-2H3,(H,32,33)
InChIKeyYRGQOMBEKVGZRN-UHFFFAOYSA-N
MW530.59 g/mol
LogP5.58
Rot. Bonds10

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

ethyl 4-[4-[3-(4-ethylpiperazin-1-yl)propoxy]anilino]-6-(trifluoromethyl)quinoline-3-carboxylate (PubChem CID 122193399) has the molecular formula C28H33F3N4O3 and a molecular weight of 530.59 g/mol. Its IUPAC name is ethyl 4-[4-[3-(4-ethylpiperazin-1-yl)propoxy]anilino]-6-(trifluoromethyl)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[3-(4-ethylpiperazin-1-yl)propoxy]anilino]-6-(trifluoromethyl)quinoline-3-carboxylate
PubChem CID122193399
Molecular FormulaC28H33F3N4O3
Molecular Weight530.59 g/mol
Exact Mass530.25
IUPAC Nameethyl 4-[4-[3-(4-ethylpiperazin-1-yl)propoxy]anilino]-6-(trifluoromethyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(C(F)(F)F)cc2c1Nc1ccc(OCCCN2CCN(CC)CC2)cc1
InChIInChI=1S/C28H33F3N4O3/c1-3-34-13-15-35(16-14-34)12-5-17-38-22-9-7-21(8-10-22)33-26-23-18-20(28(29,30)31)6-11-25(23)32-19-24(26)27(36)37-4-2/h6-11,18-19H,3-5,12-17H2,1-2H3,(H,32,33)
InChIKeyYRGQOMBEKVGZRN-UHFFFAOYSA-N
XLogP5.58
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.59
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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)propoxy]anilino]-6-(trifluoromethyl)quinoline-3-carboxylate?
The IUPAC name of ethyl 4-[4-[3-(4-ethylpiperazin-1-yl)propoxy]anilino]-6-(trifluoromethyl)quinoline-3-carboxylate (CID 122193399) is ethyl 4-[4-[3-(4-ethylpiperazin-1-yl)propoxy]anilino]-6-(trifluoromethyl)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-[4-[3-(4-ethylpiperazin-1-yl)propoxy]anilino]-6-(trifluoromethyl)quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-[4-[3-(4-ethylpiperazin-1-yl)propoxy]anilino]-6-(trifluoromethyl)quinoline-3-carboxylate is CCOC(=O)c1cnc2ccc(C(F)(F)F)cc2c1Nc1ccc(OCCCN2CCN(CC)CC2)cc1.
What is the InChIKey of ethyl 4-[4-[3-(4-ethylpiperazin-1-yl)propoxy]anilino]-6-(trifluoromethyl)quinoline-3-carboxylate?
The InChIKey is YRGQOMBEKVGZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N4O3/c1-3-34-13-15-35(16-14-34)12-5-17-38-22-9-7-21(8-10-22)33-26-23-18-20(28(29,30)31)6-11-25(23)32-19-24(26)27(36)37-4-2/h6-11,18-19H,3-5,12-17H2,1-2H3,(H,32,33).
What are the key properties of ethyl 4-[4-[3-(4-ethylpiperazin-1-yl)propoxy]anilino]-6-(trifluoromethyl)quinoline-3-carboxylate?
ethyl 4-[4-[3-(4-ethylpiperazin-1-yl)propoxy]anilino]-6-(trifluoromethyl)quinoline-3-carboxylate has a molecular weight of 530.59 g/mol, XLogP of 5.58, 10 rotatable bonds, 1 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)propoxy]anilino]-6-(trifluoromethyl)quinoline-3-carboxylate is sourced from PubChem (CID 122193399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).