4-phenyl-3-[(E)-3-pyridin-3-ylprop-2-enoyl]-6-(trifluoromethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one

C24H23F3N2O2 — CID 162370099

IUPAC4-phenyl-3-[(E)-3-pyridin-3-ylprop-2-enoyl]-6-(trifluoromethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
SMILESO=C(/C=C/c1cccnc1)C1C(=O)NC2CCC(C(F)(F)F)CC2C1c1ccccc1
InChIInChI=1S/C24H23F3N2O2/c25-24(26,27)17-9-10-19-18(13-17)21(16-6-2-1-3-7-16)22(23(31)29-19)20(30)11-8-15-5-4-12-28-14-15/h1-8,11-12,14,17-19,21-22H,9-10,13H2,(H,29,31)/b11-8+
InChIKeyBYIAQYOKGZYVCW-DHZHZOJOSA-N
MW428.45 g/mol
LogP4.54
Rot. Bonds4

About 4-phenyl-3-[(E)-3-pyridin-3-ylprop-2-enoyl]-6-(trifluoromethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one

4-phenyl-3-[(E)-3-pyridin-3-ylprop-2-enoyl]-6-(trifluoromethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one (PubChem CID 162370099) has the molecular formula C24H23F3N2O2 and a molecular weight of 428.45 g/mol. Its IUPAC name is 4-phenyl-3-[(E)-3-pyridin-3-ylprop-2-enoyl]-6-(trifluoromethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one.

Molecular Properties

Compound Name4-phenyl-3-[(E)-3-pyridin-3-ylprop-2-enoyl]-6-(trifluoromethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
PubChem CID162370099
Molecular FormulaC24H23F3N2O2
Molecular Weight428.45 g/mol
Exact Mass428.17
IUPAC Name4-phenyl-3-[(E)-3-pyridin-3-ylprop-2-enoyl]-6-(trifluoromethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
SMILESO=C(/C=C/c1cccnc1)C1C(=O)NC2CCC(C(F)(F)F)CC2C1c1ccccc1
InChIInChI=1S/C24H23F3N2O2/c25-24(26,27)17-9-10-19-18(13-17)21(16-6-2-1-3-7-16)22(23(31)29-19)20(30)11-8-15-5-4-12-28-14-15/h1-8,11-12,14,17-19,21-22H,9-10,13H2,(H,29,31)/b11-8+
InChIKeyBYIAQYOKGZYVCW-DHZHZOJOSA-N
XLogP4.54
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-3-[(E)-3-pyridin-3-ylprop-2-enoyl]-6-(trifluoromethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The IUPAC name of 4-phenyl-3-[(E)-3-pyridin-3-ylprop-2-enoyl]-6-(trifluoromethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one (CID 162370099) is 4-phenyl-3-[(E)-3-pyridin-3-ylprop-2-enoyl]-6-(trifluoromethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one.
What is the SMILES notation for 4-phenyl-3-[(E)-3-pyridin-3-ylprop-2-enoyl]-6-(trifluoromethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The canonical SMILES for 4-phenyl-3-[(E)-3-pyridin-3-ylprop-2-enoyl]-6-(trifluoromethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one is O=C(/C=C/c1cccnc1)C1C(=O)NC2CCC(C(F)(F)F)CC2C1c1ccccc1.
What is the InChIKey of 4-phenyl-3-[(E)-3-pyridin-3-ylprop-2-enoyl]-6-(trifluoromethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The InChIKey is BYIAQYOKGZYVCW-DHZHZOJOSA-N. The full InChI is InChI=1S/C24H23F3N2O2/c25-24(26,27)17-9-10-19-18(13-17)21(16-6-2-1-3-7-16)22(23(31)29-19)20(30)11-8-15-5-4-12-28-14-15/h1-8,11-12,14,17-19,21-22H,9-10,13H2,(H,29,31)/b11-8+.
What are the key properties of 4-phenyl-3-[(E)-3-pyridin-3-ylprop-2-enoyl]-6-(trifluoromethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
4-phenyl-3-[(E)-3-pyridin-3-ylprop-2-enoyl]-6-(trifluoromethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one has a molecular weight of 428.45 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-3-[(E)-3-pyridin-3-ylprop-2-enoyl]-6-(trifluoromethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one is sourced from PubChem (CID 162370099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).