(E)-N-[2-[2-(dimethylamino)ethylamino]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide

C24H25F3N4O2 — CID 11648240

IUPAC(E)-N-[2-[2-(dimethylamino)ethylamino]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide
SMILESCc1cc(NCCN(C)C)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIInChI=1S/C24H25F3N4O2/c1-16-14-22(28-12-13-31(2)3)30-21-10-7-18(15-20(16)21)29-23(32)11-6-17-4-8-19(9-5-17)33-24(25,26)27/h4-11,14-15H,12-13H2,1-3H3,(H,28,30)(H,29,32)/b11-6+
InChIKeyZZOFPJLORHEXGT-IZZDOVSWSA-N
MW458.48 g/mol
LogP5.07
Rot. Bonds8

About (E)-N-[2-[2-(dimethylamino)ethylamino]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide

(E)-N-[2-[2-(dimethylamino)ethylamino]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide (PubChem CID 11648240) has the molecular formula C24H25F3N4O2 and a molecular weight of 458.48 g/mol. Its IUPAC name is (E)-N-[2-[2-(dimethylamino)ethylamino]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[2-(dimethylamino)ethylamino]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide
PubChem CID11648240
Molecular FormulaC24H25F3N4O2
Molecular Weight458.48 g/mol
Exact Mass458.19
IUPAC Name(E)-N-[2-[2-(dimethylamino)ethylamino]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide
SMILESCc1cc(NCCN(C)C)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIInChI=1S/C24H25F3N4O2/c1-16-14-22(28-12-13-31(2)3)30-21-10-7-18(15-20(16)21)29-23(32)11-6-17-4-8-19(9-5-17)33-24(25,26)27/h4-11,14-15H,12-13H2,1-3H3,(H,28,30)(H,29,32)/b11-6+
InChIKeyZZOFPJLORHEXGT-IZZDOVSWSA-N
XLogP5.07
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.48
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[2-(dimethylamino)ethylamino]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[2-[2-(dimethylamino)ethylamino]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide (CID 11648240) is (E)-N-[2-[2-(dimethylamino)ethylamino]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-[2-(dimethylamino)ethylamino]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-[2-(dimethylamino)ethylamino]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide is Cc1cc(NCCN(C)C)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12.
What is the InChIKey of (E)-N-[2-[2-(dimethylamino)ethylamino]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide?
The InChIKey is ZZOFPJLORHEXGT-IZZDOVSWSA-N. The full InChI is InChI=1S/C24H25F3N4O2/c1-16-14-22(28-12-13-31(2)3)30-21-10-7-18(15-20(16)21)29-23(32)11-6-17-4-8-19(9-5-17)33-24(25,26)27/h4-11,14-15H,12-13H2,1-3H3,(H,28,30)(H,29,32)/b11-6+.
What are the key properties of (E)-N-[2-[2-(dimethylamino)ethylamino]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide?
(E)-N-[2-[2-(dimethylamino)ethylamino]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide has a molecular weight of 458.48 g/mol, XLogP of 5.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[2-(dimethylamino)ethylamino]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 11648240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).