(E)-N-(4-methyl-2-piperazin-1-ylquinolin-6-yl)-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide

C24H23F3N4O2 — CID 10456755

IUPAC(E)-N-(4-methyl-2-piperazin-1-ylquinolin-6-yl)-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide
SMILESCc1cc(N2CCNCC2)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIInChI=1S/C24H23F3N4O2/c1-16-14-22(31-12-10-28-11-13-31)30-21-8-5-18(15-20(16)21)29-23(32)9-4-17-2-6-19(7-3-17)33-24(25,26)27/h2-9,14-15,28H,10-13H2,1H3,(H,29,32)/b9-4+
InChIKeyFXDDFPUEYPXKQX-RUDMXATFSA-N
MW456.47 g/mol
LogP4.50
Rot. Bonds5

About (E)-N-(4-methyl-2-piperazin-1-ylquinolin-6-yl)-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide

(E)-N-(4-methyl-2-piperazin-1-ylquinolin-6-yl)-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide (PubChem CID 10456755) has the molecular formula C24H23F3N4O2 and a molecular weight of 456.47 g/mol. Its IUPAC name is (E)-N-(4-methyl-2-piperazin-1-ylquinolin-6-yl)-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-methyl-2-piperazin-1-ylquinolin-6-yl)-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide
PubChem CID10456755
Molecular FormulaC24H23F3N4O2
Molecular Weight456.47 g/mol
Exact Mass456.18
IUPAC Name(E)-N-(4-methyl-2-piperazin-1-ylquinolin-6-yl)-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide
SMILESCc1cc(N2CCNCC2)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIInChI=1S/C24H23F3N4O2/c1-16-14-22(31-12-10-28-11-13-31)30-21-8-5-18(15-20(16)21)29-23(32)9-4-17-2-6-19(7-3-17)33-24(25,26)27/h2-9,14-15,28H,10-13H2,1H3,(H,29,32)/b9-4+
InChIKeyFXDDFPUEYPXKQX-RUDMXATFSA-N
XLogP4.50
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-methyl-2-piperazin-1-ylquinolin-6-yl)-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(4-methyl-2-piperazin-1-ylquinolin-6-yl)-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide (CID 10456755) is (E)-N-(4-methyl-2-piperazin-1-ylquinolin-6-yl)-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(4-methyl-2-piperazin-1-ylquinolin-6-yl)-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(4-methyl-2-piperazin-1-ylquinolin-6-yl)-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide is Cc1cc(N2CCNCC2)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12.
What is the InChIKey of (E)-N-(4-methyl-2-piperazin-1-ylquinolin-6-yl)-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide?
The InChIKey is FXDDFPUEYPXKQX-RUDMXATFSA-N. The full InChI is InChI=1S/C24H23F3N4O2/c1-16-14-22(31-12-10-28-11-13-31)30-21-8-5-18(15-20(16)21)29-23(32)9-4-17-2-6-19(7-3-17)33-24(25,26)27/h2-9,14-15,28H,10-13H2,1H3,(H,29,32)/b9-4+.
What are the key properties of (E)-N-(4-methyl-2-piperazin-1-ylquinolin-6-yl)-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide?
(E)-N-(4-methyl-2-piperazin-1-ylquinolin-6-yl)-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide has a molecular weight of 456.47 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-methyl-2-piperazin-1-ylquinolin-6-yl)-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 10456755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).