(E)-N-[2-[2-hydroxyethyl(methyl)amino]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide

C23H22F3N3O3 — CID 11201645

IUPAC(E)-N-[2-[2-hydroxyethyl(methyl)amino]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide
SMILESCc1cc(N(C)CCO)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIInChI=1S/C23H22F3N3O3/c1-15-13-21(29(2)11-12-30)28-20-9-6-17(14-19(15)20)27-22(31)10-5-16-3-7-18(8-4-16)32-23(24,25)26/h3-10,13-14,30H,11-12H2,1-2H3,(H,27,31)/b10-5+
InChIKeyWTOMXQPJJMYNRR-BJMVGYQFSA-N
MW445.44 g/mol
LogP4.52
Rot. Bonds7

About (E)-N-[2-[2-hydroxyethyl(methyl)amino]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide

(E)-N-[2-[2-hydroxyethyl(methyl)amino]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide (PubChem CID 11201645) has the molecular formula C23H22F3N3O3 and a molecular weight of 445.44 g/mol. Its IUPAC name is (E)-N-[2-[2-hydroxyethyl(methyl)amino]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[2-hydroxyethyl(methyl)amino]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide
PubChem CID11201645
Molecular FormulaC23H22F3N3O3
Molecular Weight445.44 g/mol
Exact Mass445.16
IUPAC Name(E)-N-[2-[2-hydroxyethyl(methyl)amino]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide
SMILESCc1cc(N(C)CCO)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIInChI=1S/C23H22F3N3O3/c1-15-13-21(29(2)11-12-30)28-20-9-6-17(14-19(15)20)27-22(31)10-5-16-3-7-18(8-4-16)32-23(24,25)26/h3-10,13-14,30H,11-12H2,1-2H3,(H,27,31)/b10-5+
InChIKeyWTOMXQPJJMYNRR-BJMVGYQFSA-N
XLogP4.52
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 54.52
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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Related Compounds

N-(2-((2-(dimethylamino)ethyl)(methyl)amino)-4-methylquinazolin-6-yl)-2-(4-(trifluoromethyl)phenoxy)acetamide
CID 11155432
N-(4-methyl-2-(pyrrolidin-1-yl)quinazolin-6-yl)-2-(4-(trifluoromethyl)phenoxy)acetamide
CID 11189610
N-(4-methyl-2-(2-(piperidin-1-yl)ethylamino)quinolin-6-yl)-2-(4-(trifluoromethoxy)phenoxy)acetamide
CID 44407944
(2E)-N-[2-(4-Ethylpiperazin-1-YL)-4-methylquinolin-6-YL]-3-(4-methoxyphenyl)prop-2-enamide
CID 44403742
N-(4-Methyl-2-piperidin-1-yl-quinolin-6-yl)-2-(4-trifluoromethoxy-phenoxy)-acetamide
CID 11705240
N-(2-((2-(dimethylamino)ethyl)(methyl)amino)-4-methylquinolin-6-yl)-3-(4-(trifluoromethoxy)phenyl)acrylamide
CID 9804849
N-[2-(2,5-Diaza-bicyclo[2.2.1]hept-2-yl)-4-methyl-quinolin-6-yl]-2-(4-trifluoromethoxy-phenoxy)-acetamide
CID 10005009
N-[2-(4-Amino-piperidin-1-yl)-4-methyl-quinolin-6-yl]-2-(4-trifluoromethoxy-phenoxy)-acetamide
CID 10027853
(R)-N-(4-methyl-2-(3-methylpiperazin-1-yl)quinolin-6-yl)-2-(4-(trifluoromethoxy)phenoxy)acetamide
CID 10050565
N-[4-Methyl-2-(4-methyl-piperazin-1-yl)-quinolin-6-yl]-2-(4-trifluoromethyl-phenoxy)-acetamide
CID 10389430
(E)-N-(2-[1,4]Diazepan-1-yl-4-methyl-quinolin-6-yl)-3-(4-trifluoromethoxy-phenyl)-acrylamide
CID 10389978
(E)-N-(4-Methyl-2-piperazin-1-yl-quinolin-6-yl)-3-(4-trifluoromethoxy-phenyl)-acrylamide
CID 10456755

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[2-hydroxyethyl(methyl)amino]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[2-[2-hydroxyethyl(methyl)amino]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide (CID 11201645) is (E)-N-[2-[2-hydroxyethyl(methyl)amino]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-[2-hydroxyethyl(methyl)amino]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-[2-hydroxyethyl(methyl)amino]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide is Cc1cc(N(C)CCO)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12.
What is the InChIKey of (E)-N-[2-[2-hydroxyethyl(methyl)amino]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide?
The InChIKey is WTOMXQPJJMYNRR-BJMVGYQFSA-N. The full InChI is InChI=1S/C23H22F3N3O3/c1-15-13-21(29(2)11-12-30)28-20-9-6-17(14-19(15)20)27-22(31)10-5-16-3-7-18(8-4-16)32-23(24,25)26/h3-10,13-14,30H,11-12H2,1-2H3,(H,27,31)/b10-5+.
What are the key properties of (E)-N-[2-[2-hydroxyethyl(methyl)amino]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide?
(E)-N-[2-[2-hydroxyethyl(methyl)amino]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide has a molecular weight of 445.44 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[2-hydroxyethyl(methyl)amino]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 11201645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).