5-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethylamino]-1-(3-methylbut-2-enyl)-5,6,7,8-tetrahydroquinolin-2-one

C23H26ClF3N2O — CID 10455836

IUPAC5-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethylamino]-1-(3-methylbut-2-enyl)-5,6,7,8-tetrahydroquinolin-2-one
SMILESCC(C)=CCn1c2c(ccc1=O)C(NCCc1ccc(Cl)c(C(F)(F)F)c1)CCC2
InChIInChI=1S/C23H26ClF3N2O/c1-15(2)11-13-29-21-5-3-4-20(17(21)7-9-22(29)30)28-12-10-16-6-8-19(24)18(14-16)23(25,26)27/h6-9,11,14,20,28H,3-5,10,12-13H2,1-2H3
InChIKeyNCZWWSWZQAWLGR-UHFFFAOYSA-N
MW438.92 g/mol
LogP5.70
Rot. Bonds6

About 5-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethylamino]-1-(3-methylbut-2-enyl)-5,6,7,8-tetrahydroquinolin-2-one

5-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethylamino]-1-(3-methylbut-2-enyl)-5,6,7,8-tetrahydroquinolin-2-one (PubChem CID 10455836) has the molecular formula C23H26ClF3N2O and a molecular weight of 438.92 g/mol. Its IUPAC name is 5-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethylamino]-1-(3-methylbut-2-enyl)-5,6,7,8-tetrahydroquinolin-2-one.

Molecular Properties

Compound Name5-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethylamino]-1-(3-methylbut-2-enyl)-5,6,7,8-tetrahydroquinolin-2-one
PubChem CID10455836
Molecular FormulaC23H26ClF3N2O
Molecular Weight438.92 g/mol
Exact Mass438.17
IUPAC Name5-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethylamino]-1-(3-methylbut-2-enyl)-5,6,7,8-tetrahydroquinolin-2-one
SMILESCC(C)=CCn1c2c(ccc1=O)C(NCCc1ccc(Cl)c(C(F)(F)F)c1)CCC2
InChIInChI=1S/C23H26ClF3N2O/c1-15(2)11-13-29-21-5-3-4-20(17(21)7-9-22(29)30)28-12-10-16-6-8-19(24)18(14-16)23(25,26)27/h6-9,11,14,20,28H,3-5,10,12-13H2,1-2H3
InChIKeyNCZWWSWZQAWLGR-UHFFFAOYSA-N
XLogP5.70
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.92
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethylamino]-1-(3-methylbut-2-enyl)-5,6,7,8-tetrahydroquinolin-2-one?
The IUPAC name of 5-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethylamino]-1-(3-methylbut-2-enyl)-5,6,7,8-tetrahydroquinolin-2-one (CID 10455836) is 5-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethylamino]-1-(3-methylbut-2-enyl)-5,6,7,8-tetrahydroquinolin-2-one.
What is the SMILES notation for 5-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethylamino]-1-(3-methylbut-2-enyl)-5,6,7,8-tetrahydroquinolin-2-one?
The canonical SMILES for 5-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethylamino]-1-(3-methylbut-2-enyl)-5,6,7,8-tetrahydroquinolin-2-one is CC(C)=CCn1c2c(ccc1=O)C(NCCc1ccc(Cl)c(C(F)(F)F)c1)CCC2.
What is the InChIKey of 5-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethylamino]-1-(3-methylbut-2-enyl)-5,6,7,8-tetrahydroquinolin-2-one?
The InChIKey is NCZWWSWZQAWLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClF3N2O/c1-15(2)11-13-29-21-5-3-4-20(17(21)7-9-22(29)30)28-12-10-16-6-8-19(24)18(14-16)23(25,26)27/h6-9,11,14,20,28H,3-5,10,12-13H2,1-2H3.
What are the key properties of 5-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethylamino]-1-(3-methylbut-2-enyl)-5,6,7,8-tetrahydroquinolin-2-one?
5-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethylamino]-1-(3-methylbut-2-enyl)-5,6,7,8-tetrahydroquinolin-2-one has a molecular weight of 438.92 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethylamino]-1-(3-methylbut-2-enyl)-5,6,7,8-tetrahydroquinolin-2-one is sourced from PubChem (CID 10455836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).