5-[3-[(E)-3-oxobut-1-enyl]-4-[3-(trifluoromethyl)anilino]quinolin-6-yl]pyridine-3-carbonitrile

C26H17F3N4O — CID 155249677

IUPAC5-[3-[(E)-3-oxobut-1-enyl]-4-[3-(trifluoromethyl)anilino]quinolin-6-yl]pyridine-3-carbonitrile
SMILESCC(=O)/C=C/c1cnc2ccc(-c3cncc(C#N)c3)cc2c1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H17F3N4O/c1-16(34)5-6-19-15-32-24-8-7-18(20-9-17(12-30)13-31-14-20)10-23(24)25(19)33-22-4-2-3-21(11-22)26(27,28)29/h2-11,13-15H,1H3,(H,32,33)/b6-5+
InChIKeyXLYLHVQXIPZBBB-AATRIKPKSA-N
MW458.44 g/mol
LogP6.53
Rot. Bonds5

About 5-[3-[(E)-3-oxobut-1-enyl]-4-[3-(trifluoromethyl)anilino]quinolin-6-yl]pyridine-3-carbonitrile

5-[3-[(E)-3-oxobut-1-enyl]-4-[3-(trifluoromethyl)anilino]quinolin-6-yl]pyridine-3-carbonitrile (PubChem CID 155249677) has the molecular formula C26H17F3N4O and a molecular weight of 458.44 g/mol. Its IUPAC name is 5-[3-[(E)-3-oxobut-1-enyl]-4-[3-(trifluoromethyl)anilino]quinolin-6-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[3-[(E)-3-oxobut-1-enyl]-4-[3-(trifluoromethyl)anilino]quinolin-6-yl]pyridine-3-carbonitrile
PubChem CID155249677
Molecular FormulaC26H17F3N4O
Molecular Weight458.44 g/mol
Exact Mass458.14
IUPAC Name5-[3-[(E)-3-oxobut-1-enyl]-4-[3-(trifluoromethyl)anilino]quinolin-6-yl]pyridine-3-carbonitrile
SMILESCC(=O)/C=C/c1cnc2ccc(-c3cncc(C#N)c3)cc2c1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H17F3N4O/c1-16(34)5-6-19-15-32-24-8-7-18(20-9-17(12-30)13-31-14-20)10-23(24)25(19)33-22-4-2-3-21(11-22)26(27,28)29/h2-11,13-15H,1H3,(H,32,33)/b6-5+
InChIKeyXLYLHVQXIPZBBB-AATRIKPKSA-N
XLogP6.53
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.44
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[6-(5-methoxy-3-pyridinyl)-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one
CID 155249748
(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
(E)-4-[6-chloro-2-phenyl-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one
CID 175186202
6-methoxy-4-[3-(trifluoromethyl)anilino]quinoline-3-carbonitrile;hydrochloride
CID 146055732
5-amino-6-[3-(trifluoromethyl)anilino]pyridine-3-carbonitrile
CID 103467380
(Z)-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one
CID 23274083
1-(3-cyanophenyl)-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea
CID 44569901
6-bromo-3-nitro-N-[3-(trifluoromethyl)phenyl]quinolin-4-amine
CID 118077827
N-(3-cyanophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 4987366
6-bromo-4-N-[3-(trifluoromethyl)phenyl]quinoline-3,4-diamine
CID 118077835

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(E)-3-oxobut-1-enyl]-4-[3-(trifluoromethyl)anilino]quinolin-6-yl]pyridine-3-carbonitrile?
The IUPAC name of 5-[3-[(E)-3-oxobut-1-enyl]-4-[3-(trifluoromethyl)anilino]quinolin-6-yl]pyridine-3-carbonitrile (CID 155249677) is 5-[3-[(E)-3-oxobut-1-enyl]-4-[3-(trifluoromethyl)anilino]quinolin-6-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[3-[(E)-3-oxobut-1-enyl]-4-[3-(trifluoromethyl)anilino]quinolin-6-yl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[3-[(E)-3-oxobut-1-enyl]-4-[3-(trifluoromethyl)anilino]quinolin-6-yl]pyridine-3-carbonitrile is CC(=O)/C=C/c1cnc2ccc(-c3cncc(C#N)c3)cc2c1Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-[3-[(E)-3-oxobut-1-enyl]-4-[3-(trifluoromethyl)anilino]quinolin-6-yl]pyridine-3-carbonitrile?
The InChIKey is XLYLHVQXIPZBBB-AATRIKPKSA-N. The full InChI is InChI=1S/C26H17F3N4O/c1-16(34)5-6-19-15-32-24-8-7-18(20-9-17(12-30)13-31-14-20)10-23(24)25(19)33-22-4-2-3-21(11-22)26(27,28)29/h2-11,13-15H,1H3,(H,32,33)/b6-5+.
What are the key properties of 5-[3-[(E)-3-oxobut-1-enyl]-4-[3-(trifluoromethyl)anilino]quinolin-6-yl]pyridine-3-carbonitrile?
5-[3-[(E)-3-oxobut-1-enyl]-4-[3-(trifluoromethyl)anilino]quinolin-6-yl]pyridine-3-carbonitrile has a molecular weight of 458.44 g/mol, XLogP of 6.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(E)-3-oxobut-1-enyl]-4-[3-(trifluoromethyl)anilino]quinolin-6-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 155249677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).