(E)-N-[4-methyl-2-[methyl-[2-(methylamino)ethyl]amino]quinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide

C24H25F3N4O2 — CID 58646160

IUPAC(E)-N-[4-methyl-2-[methyl-[2-(methylamino)ethyl]amino]quinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide
SMILESCNCCN(C)c1cc(C)c2cc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)ccc2n1
InChIInChI=1S/C24H25F3N4O2/c1-16-14-22(31(3)13-12-28-2)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/h4-11,14-15,28H,12-13H2,1-3H3,(H,29,32)/b11-6+
InChIKeyDCGITXIDTZEOEM-IZZDOVSWSA-N
MW458.48 g/mol
LogP4.75
Rot. Bonds8

About (E)-N-[4-methyl-2-[methyl-[2-(methylamino)ethyl]amino]quinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide

(E)-N-[4-methyl-2-[methyl-[2-(methylamino)ethyl]amino]quinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide (PubChem CID 58646160) has the molecular formula C24H25F3N4O2 and a molecular weight of 458.48 g/mol. Its IUPAC name is (E)-N-[4-methyl-2-[methyl-[2-(methylamino)ethyl]amino]quinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-methyl-2-[methyl-[2-(methylamino)ethyl]amino]quinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide
PubChem CID58646160
Molecular FormulaC24H25F3N4O2
Molecular Weight458.48 g/mol
Exact Mass458.19
IUPAC Name(E)-N-[4-methyl-2-[methyl-[2-(methylamino)ethyl]amino]quinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide
SMILESCNCCN(C)c1cc(C)c2cc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)ccc2n1
InChIInChI=1S/C24H25F3N4O2/c1-16-14-22(31(3)13-12-28-2)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/h4-11,14-15,28H,12-13H2,1-3H3,(H,29,32)/b11-6+
InChIKeyDCGITXIDTZEOEM-IZZDOVSWSA-N
XLogP4.75
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 54.75
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-[methyl-[2-(methylamino)ethyl]amino]quinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[4-methyl-2-[methyl-[2-(methylamino)ethyl]amino]quinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide (CID 58646160) is (E)-N-[4-methyl-2-[methyl-[2-(methylamino)ethyl]amino]quinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[4-methyl-2-[methyl-[2-(methylamino)ethyl]amino]quinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[4-methyl-2-[methyl-[2-(methylamino)ethyl]amino]quinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide is CNCCN(C)c1cc(C)c2cc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)ccc2n1.
What is the InChIKey of (E)-N-[4-methyl-2-[methyl-[2-(methylamino)ethyl]amino]quinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide?
The InChIKey is DCGITXIDTZEOEM-IZZDOVSWSA-N. The full InChI is InChI=1S/C24H25F3N4O2/c1-16-14-22(31(3)13-12-28-2)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/h4-11,14-15,28H,12-13H2,1-3H3,(H,29,32)/b11-6+.
What are the key properties of (E)-N-[4-methyl-2-[methyl-[2-(methylamino)ethyl]amino]quinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide?
(E)-N-[4-methyl-2-[methyl-[2-(methylamino)ethyl]amino]quinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide has a molecular weight of 458.48 g/mol, XLogP of 4.75, 8 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-[methyl-[2-(methylamino)ethyl]amino]quinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 58646160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).