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

C32H29F3N2O5 — CID 90706379

IUPACN-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[3-(oxan-4-yloxy)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
SMILESO=C(C=CC=C(c1ccc(C(F)(F)F)cc1)c1cccc(OC2CCOCC2)c1)Nc1cccc2c1CC(O)C(=O)N2
InChIInChI=1S/C32H29F3N2O5/c33-32(34,35)22-12-10-20(11-13-22)25(21-4-1-5-24(18-21)42-23-14-16-41-17-15-23)6-2-9-30(39)36-27-7-3-8-28-26(27)19-29(38)31(40)37-28/h1-13,18,23,29,38H,14-17,19H2,(H,36,39)(H,37,40)
InChIKeyLUSVWLNJPZCRQS-UHFFFAOYSA-N
MW578.59 g/mol
LogP5.75
Rot. Bonds7

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

N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[3-(oxan-4-yloxy)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide (PubChem CID 90706379) has the molecular formula C32H29F3N2O5 and a molecular weight of 578.59 g/mol. Its IUPAC name is N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[3-(oxan-4-yloxy)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide.

Molecular Properties

Compound NameN-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[3-(oxan-4-yloxy)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
PubChem CID90706379
Molecular FormulaC32H29F3N2O5
Molecular Weight578.59 g/mol
Exact Mass578.20
IUPAC NameN-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[3-(oxan-4-yloxy)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
SMILESO=C(C=CC=C(c1ccc(C(F)(F)F)cc1)c1cccc(OC2CCOCC2)c1)Nc1cccc2c1CC(O)C(=O)N2
InChIInChI=1S/C32H29F3N2O5/c33-32(34,35)22-12-10-20(11-13-22)25(21-4-1-5-24(18-21)42-23-14-16-41-17-15-23)6-2-9-30(39)36-27-7-3-8-28-26(27)19-29(38)31(40)37-28/h1-13,18,23,29,38H,14-17,19H2,(H,36,39)(H,37,40)
InChIKeyLUSVWLNJPZCRQS-UHFFFAOYSA-N
XLogP5.75
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.59
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[3-(oxan-4-yloxy)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?
The IUPAC name of N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[3-(oxan-4-yloxy)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide (CID 90706379) is N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[3-(oxan-4-yloxy)phenyl]-5-[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-[3-(oxan-4-yloxy)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?
The canonical SMILES for N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[3-(oxan-4-yloxy)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide is O=C(C=CC=C(c1ccc(C(F)(F)F)cc1)c1cccc(OC2CCOCC2)c1)Nc1cccc2c1CC(O)C(=O)N2.
What is the InChIKey of N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[3-(oxan-4-yloxy)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?
The InChIKey is LUSVWLNJPZCRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3N2O5/c33-32(34,35)22-12-10-20(11-13-22)25(21-4-1-5-24(18-21)42-23-14-16-41-17-15-23)6-2-9-30(39)36-27-7-3-8-28-26(27)19-29(38)31(40)37-28/h1-13,18,23,29,38H,14-17,19H2,(H,36,39)(H,37,40).
What are the key properties of N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[3-(oxan-4-yloxy)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?
N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[3-(oxan-4-yloxy)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide has a molecular weight of 578.59 g/mol, XLogP of 5.75, 7 rotatable bonds, 3 hydrogen bond donors, and 5 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-[3-(oxan-4-yloxy)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide is sourced from PubChem (CID 90706379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).