ethyl 6-chloro-4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxylate

C26H26ClF3N4O3 — CID 58525139

IUPACethyl 6-chloro-4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(Cl)cc2c1Nc1ccc(N2CCN(C(=O)CC)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C26H26ClF3N4O3/c1-3-23(35)34-11-9-33(10-12-34)22-8-6-17(14-20(22)26(28,29)30)32-24-18-13-16(27)5-7-21(18)31-15-19(24)25(36)37-4-2/h5-8,13-15H,3-4,9-12H2,1-2H3,(H,31,32)
InChIKeyFAXNMLPMZUDJGR-UHFFFAOYSA-N
MW534.97 g/mol
LogP5.89
Rot. Bonds6

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

ethyl 6-chloro-4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxylate (PubChem CID 58525139) has the molecular formula C26H26ClF3N4O3 and a molecular weight of 534.97 g/mol. Its IUPAC name is ethyl 6-chloro-4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxylate
PubChem CID58525139
Molecular FormulaC26H26ClF3N4O3
Molecular Weight534.97 g/mol
Exact Mass534.16
IUPAC Nameethyl 6-chloro-4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(Cl)cc2c1Nc1ccc(N2CCN(C(=O)CC)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C26H26ClF3N4O3/c1-3-23(35)34-11-9-33(10-12-34)22-8-6-17(14-20(22)26(28,29)30)32-24-18-13-16(27)5-7-21(18)31-15-19(24)25(36)37-4-2/h5-8,13-15H,3-4,9-12H2,1-2H3,(H,31,32)
InChIKeyFAXNMLPMZUDJGR-UHFFFAOYSA-N
XLogP5.89
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.97
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxylate?
The IUPAC name of ethyl 6-chloro-4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxylate (CID 58525139) is ethyl 6-chloro-4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxylate is CCOC(=O)c1cnc2ccc(Cl)cc2c1Nc1ccc(N2CCN(C(=O)CC)CC2)c(C(F)(F)F)c1.
What is the InChIKey of ethyl 6-chloro-4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxylate?
The InChIKey is FAXNMLPMZUDJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF3N4O3/c1-3-23(35)34-11-9-33(10-12-34)22-8-6-17(14-20(22)26(28,29)30)32-24-18-13-16(27)5-7-21(18)31-15-19(24)25(36)37-4-2/h5-8,13-15H,3-4,9-12H2,1-2H3,(H,31,32).
What are the key properties of ethyl 6-chloro-4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxylate?
ethyl 6-chloro-4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxylate has a molecular weight of 534.97 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxylate is sourced from PubChem (CID 58525139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).