ethyl 4-amino-2-propyl-6-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]quinoline-3-carboxylate

C25H24F3N3O3 — CID 10195473

IUPACethyl 4-amino-2-propyl-6-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]quinoline-3-carboxylate
SMILESCCCc1nc2ccc(NC(=O)/C=C/c3ccc(C(F)(F)F)cc3)cc2c(N)c1C(=O)OCC
InChIInChI=1S/C25H24F3N3O3/c1-3-5-20-22(24(33)34-4-2)23(29)18-14-17(11-12-19(18)31-20)30-21(32)13-8-15-6-9-16(10-7-15)25(26,27)28/h6-14H,3-5H2,1-2H3,(H2,29,31)(H,30,32)/b13-8+
InChIKeySAVATTOKNHNNNG-MDWZMJQESA-N
MW471.48 g/mol
LogP5.62
Rot. Bonds7

About ethyl 4-amino-2-propyl-6-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]quinoline-3-carboxylate

ethyl 4-amino-2-propyl-6-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]quinoline-3-carboxylate (PubChem CID 10195473) has the molecular formula C25H24F3N3O3 and a molecular weight of 471.48 g/mol. Its IUPAC name is ethyl 4-amino-2-propyl-6-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-propyl-6-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]quinoline-3-carboxylate
PubChem CID10195473
Molecular FormulaC25H24F3N3O3
Molecular Weight471.48 g/mol
Exact Mass471.18
IUPAC Nameethyl 4-amino-2-propyl-6-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]quinoline-3-carboxylate
SMILESCCCc1nc2ccc(NC(=O)/C=C/c3ccc(C(F)(F)F)cc3)cc2c(N)c1C(=O)OCC
InChIInChI=1S/C25H24F3N3O3/c1-3-5-20-22(24(33)34-4-2)23(29)18-14-17(11-12-19(18)31-20)30-21(32)13-8-15-6-9-16(10-7-15)25(26,27)28/h6-14H,3-5H2,1-2H3,(H2,29,31)(H,30,32)/b13-8+
InChIKeySAVATTOKNHNNNG-MDWZMJQESA-N
XLogP5.62
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.48
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 4-amino-2-propyl-6-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]quinoline-3-carboxylate with MolForge

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Related Compounds

ethyl 4-amino-6-[3-(4-chlorophenyl)prop-2-enoylamino]-2-propylquinoline-3-carboxylate
CID 72613261
(E)-N-(4-amino-2-ethylquinolin-6-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 10150552
ethyl 4-amino-6-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]quinoline-3-carboxylate
CID 39851612
(E)-N-(2-amino-1,3-benzothiazol-6-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;ethane
CID 142253716
N-(4-amino-2-propylquinolin-6-yl)-3-(4-chlorophenyl)prop-2-enamide
CID 68978733
(E)-N-(4-amino-2-methylquinolin-6-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 15133402
(E)-3-(4-aminophenyl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 84553251
ethyl 2-methyl-6-(trifluoromethyl)-4-[4-(trifluoromethyl)anilino]quinoline-3-carboxylate
CID 162621200
ethyl 4-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]benzoate
CID 3386200
(E)-N-(4-tert-butylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 7914020
(E)-N-(4-amino-2-hexylquinolin-6-yl)-3-(4-chlorophenyl)prop-2-enamide
CID 10309789
(E)-N-(3-acetylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 2679050

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-propyl-6-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]quinoline-3-carboxylate?
The IUPAC name of ethyl 4-amino-2-propyl-6-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]quinoline-3-carboxylate (CID 10195473) is ethyl 4-amino-2-propyl-6-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-propyl-6-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-amino-2-propyl-6-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]quinoline-3-carboxylate is CCCc1nc2ccc(NC(=O)/C=C/c3ccc(C(F)(F)F)cc3)cc2c(N)c1C(=O)OCC.
What is the InChIKey of ethyl 4-amino-2-propyl-6-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]quinoline-3-carboxylate?
The InChIKey is SAVATTOKNHNNNG-MDWZMJQESA-N. The full InChI is InChI=1S/C25H24F3N3O3/c1-3-5-20-22(24(33)34-4-2)23(29)18-14-17(11-12-19(18)31-20)30-21(32)13-8-15-6-9-16(10-7-15)25(26,27)28/h6-14H,3-5H2,1-2H3,(H2,29,31)(H,30,32)/b13-8+.
What are the key properties of ethyl 4-amino-2-propyl-6-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]quinoline-3-carboxylate?
ethyl 4-amino-2-propyl-6-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]quinoline-3-carboxylate has a molecular weight of 471.48 g/mol, XLogP of 5.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-propyl-6-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]quinoline-3-carboxylate is sourced from PubChem (CID 10195473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).