N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide

C28H20F6N2O3 — CID 91279552

IUPACN-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
SMILESO=C(C=CC=C(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1)Nc1cccc2c1CC(O)C(=O)N2
InChIInChI=1S/C28H20F6N2O3/c29-27(30,31)18-11-7-16(8-12-18)20(17-9-13-19(14-10-17)28(32,33)34)3-1-6-25(38)35-22-4-2-5-23-21(22)15-24(37)26(39)36-23/h1-14,24,37H,15H2,(H,35,38)(H,36,39)
InChIKeyTUVIJLYJBUYMDN-UHFFFAOYSA-N
MW546.47 g/mol
LogP6.21
Rot. Bonds5

About N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide

N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide (PubChem CID 91279552) has the molecular formula C28H20F6N2O3 and a molecular weight of 546.47 g/mol. Its IUPAC name is N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide.

Molecular Properties

Compound NameN-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
PubChem CID91279552
Molecular FormulaC28H20F6N2O3
Molecular Weight546.47 g/mol
Exact Mass546.14
IUPAC NameN-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
SMILESO=C(C=CC=C(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1)Nc1cccc2c1CC(O)C(=O)N2
InChIInChI=1S/C28H20F6N2O3/c29-27(30,31)18-11-7-16(8-12-18)20(17-9-13-19(14-10-17)28(32,33)34)3-1-6-25(38)35-22-4-2-5-23-21(22)15-24(37)26(39)36-23/h1-14,24,37H,15H2,(H,35,38)(H,36,39)
InChIKeyTUVIJLYJBUYMDN-UHFFFAOYSA-N
XLogP6.21
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.47
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E,4Z)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-pyridin-4-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
CID 86633263
(2E,4Z)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
CID 57385286
(2E,4Z)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-(4-piperidin-1-ylphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
CID 57387587
(2E,4Z)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
CID 57384276
5-(1,3-benzodioxol-5-yl)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
CID 91103178
(2E,4E)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[4-(2-methoxyethoxy)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
CID 87598861
(2E,4E)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-(4-propoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
CID 87599076
(2E,4E)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-(3-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
CID 87599239
5-[6-(dimethylamino)-3-pyridinyl]-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide;hydrochloride
CID 173122037
(2E,4E)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-(2-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
CID 87599224
(2E,4Z)-5-(6-ethoxy-3-pyridinyl)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
CID 57385290
(2E,4E)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide;hydrochloride
CID 87599779

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?
The IUPAC name of N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide (CID 91279552) is N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide.
What is the SMILES notation for N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?
The canonical SMILES for N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide is O=C(C=CC=C(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1)Nc1cccc2c1CC(O)C(=O)N2.
What is the InChIKey of N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?
The InChIKey is TUVIJLYJBUYMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F6N2O3/c29-27(30,31)18-11-7-16(8-12-18)20(17-9-13-19(14-10-17)28(32,33)34)3-1-6-25(38)35-22-4-2-5-23-21(22)15-24(37)26(39)36-23/h1-14,24,37H,15H2,(H,35,38)(H,36,39).
What are the key properties of N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?
N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide has a molecular weight of 546.47 g/mol, XLogP of 6.21, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide is sourced from PubChem (CID 91279552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).