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

C32H25F3N4O2 — CID 175187592

IUPAC(E)-4-[6-[3-(phenylmethoxyamino)-2-pyridinyl]-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one
SMILESCC(=O)/C=C/c1cnc2ccc(-c3ncccc3NOCc3ccccc3)cc2c1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C32H25F3N4O2/c1-21(40)12-13-24-19-37-28-15-14-23(17-27(28)30(24)38-26-10-5-9-25(18-26)32(33,34)35)31-29(11-6-16-36-31)39-41-20-22-7-3-2-4-8-22/h2-19,39H,20H2,1H3,(H,37,38)/b13-12+
InChIKeyDRZNDVXPDLONOD-OUKQBFOZSA-N
MW554.57 g/mol
LogP8.21
Rot. Bonds9

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

(E)-4-[6-[3-(phenylmethoxyamino)-2-pyridinyl]-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one (PubChem CID 175187592) has the molecular formula C32H25F3N4O2 and a molecular weight of 554.57 g/mol. Its IUPAC name is (E)-4-[6-[3-(phenylmethoxyamino)-2-pyridinyl]-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[6-[3-(phenylmethoxyamino)-2-pyridinyl]-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one
PubChem CID175187592
Molecular FormulaC32H25F3N4O2
Molecular Weight554.57 g/mol
Exact Mass554.19
IUPAC Name(E)-4-[6-[3-(phenylmethoxyamino)-2-pyridinyl]-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one
SMILESCC(=O)/C=C/c1cnc2ccc(-c3ncccc3NOCc3ccccc3)cc2c1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C32H25F3N4O2/c1-21(40)12-13-24-19-37-28-15-14-23(17-27(28)30(24)38-26-10-5-9-25(18-26)32(33,34)35)31-29(11-6-16-36-31)39-41-20-22-7-3-2-4-8-22/h2-19,39H,20H2,1H3,(H,37,38)/b13-12+
InChIKeyDRZNDVXPDLONOD-OUKQBFOZSA-N
XLogP8.21
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.57
LogP ≤ 58.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

(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-(5-methoxy-3-pyridinyl)-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one
CID 155249748
5-[3-[(E)-3-oxobut-1-enyl]-4-[3-(trifluoromethyl)anilino]quinolin-6-yl]pyridine-3-carbonitrile
CID 155249677
(E)-4-[6-chloro-2-phenyl-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one
CID 175186202
N-phenylmethoxy-3-(trifluoromethyl)aniline
CID 154104774
(Z)-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one
CID 23274083
benzyl N-[3-(trifluoromethyl)phenyl]carbamate
CID 5201332
6-bromo-4-N-[3-(trifluoromethyl)phenyl]quinoline-3,4-diamine
CID 118077835
N-[3-(trifluoromethyl)phenyl]acridin-9-amine
CID 2790705
N-hydroxy-N-[[2-[3-(trifluoromethyl)anilino]phenyl]methyl]acetamide
CID 15027386
[6-chloro-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 53032710

Frequently Asked Questions

What is the IUPAC name of (E)-4-[6-[3-(phenylmethoxyamino)-2-pyridinyl]-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one?
The IUPAC name of (E)-4-[6-[3-(phenylmethoxyamino)-2-pyridinyl]-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one (CID 175187592) is (E)-4-[6-[3-(phenylmethoxyamino)-2-pyridinyl]-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[6-[3-(phenylmethoxyamino)-2-pyridinyl]-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one?
The canonical SMILES for (E)-4-[6-[3-(phenylmethoxyamino)-2-pyridinyl]-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one is CC(=O)/C=C/c1cnc2ccc(-c3ncccc3NOCc3ccccc3)cc2c1Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of (E)-4-[6-[3-(phenylmethoxyamino)-2-pyridinyl]-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one?
The InChIKey is DRZNDVXPDLONOD-OUKQBFOZSA-N. The full InChI is InChI=1S/C32H25F3N4O2/c1-21(40)12-13-24-19-37-28-15-14-23(17-27(28)30(24)38-26-10-5-9-25(18-26)32(33,34)35)31-29(11-6-16-36-31)39-41-20-22-7-3-2-4-8-22/h2-19,39H,20H2,1H3,(H,37,38)/b13-12+.
What are the key properties of (E)-4-[6-[3-(phenylmethoxyamino)-2-pyridinyl]-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one?
(E)-4-[6-[3-(phenylmethoxyamino)-2-pyridinyl]-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one has a molecular weight of 554.57 g/mol, XLogP of 8.21, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[6-[3-(phenylmethoxyamino)-2-pyridinyl]-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one is sourced from PubChem (CID 175187592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).