(E)-4-[6-(5-methoxy-3-pyridinyl)-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one

C26H20F3N3O2 — CID 155249748

IUPAC(E)-4-[6-(5-methoxy-3-pyridinyl)-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one
SMILESCOc1cncc(-c2ccc3ncc(/C=C/C(C)=O)c(Nc4cccc(C(F)(F)F)c4)c3c2)c1
InChIInChI=1S/C26H20F3N3O2/c1-16(33)6-7-18-14-31-24-9-8-17(19-10-22(34-2)15-30-13-19)11-23(24)25(18)32-21-5-3-4-20(12-21)26(27,28)29/h3-15H,1-2H3,(H,31,32)/b7-6+
InChIKeyXRCZWUAQTHBRIC-VOTSOKGWSA-N
MW463.46 g/mol
LogP6.67
Rot. Bonds6

About (E)-4-[6-(5-methoxy-3-pyridinyl)-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one

(E)-4-[6-(5-methoxy-3-pyridinyl)-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one (PubChem CID 155249748) has the molecular formula C26H20F3N3O2 and a molecular weight of 463.46 g/mol. Its IUPAC name is (E)-4-[6-(5-methoxy-3-pyridinyl)-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[6-(5-methoxy-3-pyridinyl)-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one
PubChem CID155249748
Molecular FormulaC26H20F3N3O2
Molecular Weight463.46 g/mol
Exact Mass463.15
IUPAC Name(E)-4-[6-(5-methoxy-3-pyridinyl)-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one
SMILESCOc1cncc(-c2ccc3ncc(/C=C/C(C)=O)c(Nc4cccc(C(F)(F)F)c4)c3c2)c1
InChIInChI=1S/C26H20F3N3O2/c1-16(33)6-7-18-14-31-24-9-8-17(19-10-22(34-2)15-30-13-19)11-23(24)25(18)32-21-5-3-4-20(12-21)26(27,28)29/h3-15H,1-2H3,(H,31,32)/b7-6+
InChIKeyXRCZWUAQTHBRIC-VOTSOKGWSA-N
XLogP6.67
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.46
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-4-[6-(5-methoxy-3-pyridinyl)-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one with MolForge

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Related Compounds

5-[3-[(E)-3-oxobut-1-enyl]-4-[3-(trifluoromethyl)anilino]quinolin-6-yl]pyridine-3-carbonitrile
CID 155249677
(E)-4-[6-quinolin-3-yl-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one
CID 155249713
(E)-4-[6-(4-isocyanophenyl)-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one
CID 164817845
(E)-4-[6-[3-(phenylmethoxyamino)-2-pyridinyl]-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one
CID 175187592
6-methoxy-4-[3-(trifluoromethyl)anilino]quinoline-3-carbonitrile;hydrochloride
CID 146055732
(E)-4-[6-chloro-2-phenyl-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one
CID 175186202
(Z)-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one
CID 23274083
1-[3-[6-(4-methoxyphenyl)pyrazin-2-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 122183073
6-bromo-3-nitro-N-[3-(trifluoromethyl)phenyl]quinolin-4-amine
CID 118077827
6-bromo-4-N-[3-(trifluoromethyl)phenyl]quinoline-3,4-diamine
CID 118077835
[6-chloro-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 53032710
methyl (E)-3-[3-[2-[3-(trifluoromethyl)phenyl]hydrazinyl]-4-pyridinyl]prop-2-enoate
CID 59168073

Frequently Asked Questions

What is the IUPAC name of (E)-4-[6-(5-methoxy-3-pyridinyl)-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one?
The IUPAC name of (E)-4-[6-(5-methoxy-3-pyridinyl)-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one (CID 155249748) is (E)-4-[6-(5-methoxy-3-pyridinyl)-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[6-(5-methoxy-3-pyridinyl)-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one?
The canonical SMILES for (E)-4-[6-(5-methoxy-3-pyridinyl)-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one is COc1cncc(-c2ccc3ncc(/C=C/C(C)=O)c(Nc4cccc(C(F)(F)F)c4)c3c2)c1.
What is the InChIKey of (E)-4-[6-(5-methoxy-3-pyridinyl)-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one?
The InChIKey is XRCZWUAQTHBRIC-VOTSOKGWSA-N. The full InChI is InChI=1S/C26H20F3N3O2/c1-16(33)6-7-18-14-31-24-9-8-17(19-10-22(34-2)15-30-13-19)11-23(24)25(18)32-21-5-3-4-20(12-21)26(27,28)29/h3-15H,1-2H3,(H,31,32)/b7-6+.
What are the key properties of (E)-4-[6-(5-methoxy-3-pyridinyl)-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one?
(E)-4-[6-(5-methoxy-3-pyridinyl)-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one has a molecular weight of 463.46 g/mol, XLogP of 6.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[6-(5-methoxy-3-pyridinyl)-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one is sourced from PubChem (CID 155249748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).