4-[2-(3-fluorophenyl)ethyl]-1-quinolin-8-ylazetidin-2-one;1-methyl-3-(trifluoromethyl)benzene;prop-1-yne;N-quinolin-8-ylbut-3-enamide

C44H40F4N4O2 — CID 159138390

IUPAC4-[2-(3-fluorophenyl)ethyl]-1-quinolin-8-ylazetidin-2-one;1-methyl-3-(trifluoromethyl)benzene;prop-1-yne;N-quinolin-8-ylbut-3-enamide
SMILESC#CC.C=CCC(=O)Nc1cccc2cccnc12.Cc1cccc(C(F)(F)F)c1.O=C1CC(CCc2cccc(F)c2)N1c1cccc2cccnc12
InChIInChI=1S/C20H17FN2O.C13H12N2O.C8H7F3.C3H4/c21-16-7-1-4-14(12-16)9-10-17-13-19(24)23(17)18-8-2-5-15-6-3-11-22-20(15)18;1-2-5-12(16)15-11-8-3-6-10-7-4-9-14-13(10)11;1-6-3-2-4-7(5-6)8(9,10)11;1-3-2/h1-8,11-12,17H,9-10,13H2;2-4,6-9H,1,5H2,(H,15,16);2-5H,1H3;1H,2H3
InChIKeyKHUDBMCXOSEHPC-UHFFFAOYSA-N
MW732.82 g/mol
LogP10.51
Rot. Bonds7

About 4-[2-(3-fluorophenyl)ethyl]-1-quinolin-8-ylazetidin-2-one;1-methyl-3-(trifluoromethyl)benzene;prop-1-yne;N-quinolin-8-ylbut-3-enamide

4-[2-(3-fluorophenyl)ethyl]-1-quinolin-8-ylazetidin-2-one;1-methyl-3-(trifluoromethyl)benzene;prop-1-yne;N-quinolin-8-ylbut-3-enamide (PubChem CID 159138390) has the molecular formula C44H40F4N4O2 and a molecular weight of 732.82 g/mol. Its IUPAC name is 4-[2-(3-fluorophenyl)ethyl]-1-quinolin-8-ylazetidin-2-one;1-methyl-3-(trifluoromethyl)benzene;prop-1-yne;N-quinolin-8-ylbut-3-enamide.

Molecular Properties

Compound Name4-[2-(3-fluorophenyl)ethyl]-1-quinolin-8-ylazetidin-2-one;1-methyl-3-(trifluoromethyl)benzene;prop-1-yne;N-quinolin-8-ylbut-3-enamide
PubChem CID159138390
Molecular FormulaC44H40F4N4O2
Molecular Weight732.82 g/mol
Exact Mass732.31
IUPAC Name4-[2-(3-fluorophenyl)ethyl]-1-quinolin-8-ylazetidin-2-one;1-methyl-3-(trifluoromethyl)benzene;prop-1-yne;N-quinolin-8-ylbut-3-enamide
SMILESC#CC.C=CCC(=O)Nc1cccc2cccnc12.Cc1cccc(C(F)(F)F)c1.O=C1CC(CCc2cccc(F)c2)N1c1cccc2cccnc12
InChIInChI=1S/C20H17FN2O.C13H12N2O.C8H7F3.C3H4/c21-16-7-1-4-14(12-16)9-10-17-13-19(24)23(17)18-8-2-5-15-6-3-11-22-20(15)18;1-2-5-12(16)15-11-8-3-6-10-7-4-9-14-13(10)11;1-6-3-2-4-7(5-6)8(9,10)11;1-3-2/h1-8,11-12,17H,9-10,13H2;2-4,6-9H,1,5H2,(H,15,16);2-5H,1H3;1H,2H3
InChIKeyKHUDBMCXOSEHPC-UHFFFAOYSA-N
XLogP10.51
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.82
LogP ≤ 510.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(3-methylphenyl)ethyl]-1-quinolin-8-ylazetidin-2-one;N-quinolin-8-ylbut-3-enamide;1,3-xylene
CID 157432545
1-quinolin-8-yl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]azetidin-2-one
CID 162464522
2-(3-fluorophenyl)-N-quinolin-8-ylacetamide
CID 17466971
2-(3-methylphenyl)-N-quinolin-8-ylacetamide
CID 113098821
3-methyl-4-(2-phenylethyl)-1-quinolin-8-ylazetidin-2-one;2-methyl-N-quinolin-8-ylbut-3-enamide;toluene
CID 159298325
N'-quinolin-8-yl-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 108956077
4-(3-fluorophenyl)-1-quinolin-8-ylazetidin-2-one
CID 73426556
N-(2,4-difluorophenyl)-N'-quinolin-8-ylpropanediamide
CID 108956736
2-(3-fluorophenyl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]acetamide
CID 55380507
2-(5-fluoro-2-methoxyphenyl)-N-quinolin-8-ylacetamide
CID 110767221
(3S)-1-(2-methoxy-5-methylphenyl)-5-oxo-N-quinolin-8-ylpyrrolidine-3-carboxamide
CID 9107582
(3S)-1-ethyl-5-oxo-N-[2-oxo-2-(quinolin-8-ylamino)ethyl]pyrrolidine-3-carboxamide
CID 125145796

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-fluorophenyl)ethyl]-1-quinolin-8-ylazetidin-2-one;1-methyl-3-(trifluoromethyl)benzene;prop-1-yne;N-quinolin-8-ylbut-3-enamide?
The IUPAC name of 4-[2-(3-fluorophenyl)ethyl]-1-quinolin-8-ylazetidin-2-one;1-methyl-3-(trifluoromethyl)benzene;prop-1-yne;N-quinolin-8-ylbut-3-enamide (CID 159138390) is 4-[2-(3-fluorophenyl)ethyl]-1-quinolin-8-ylazetidin-2-one;1-methyl-3-(trifluoromethyl)benzene;prop-1-yne;N-quinolin-8-ylbut-3-enamide.
What is the SMILES notation for 4-[2-(3-fluorophenyl)ethyl]-1-quinolin-8-ylazetidin-2-one;1-methyl-3-(trifluoromethyl)benzene;prop-1-yne;N-quinolin-8-ylbut-3-enamide?
The canonical SMILES for 4-[2-(3-fluorophenyl)ethyl]-1-quinolin-8-ylazetidin-2-one;1-methyl-3-(trifluoromethyl)benzene;prop-1-yne;N-quinolin-8-ylbut-3-enamide is C#CC.C=CCC(=O)Nc1cccc2cccnc12.Cc1cccc(C(F)(F)F)c1.O=C1CC(CCc2cccc(F)c2)N1c1cccc2cccnc12.
What is the InChIKey of 4-[2-(3-fluorophenyl)ethyl]-1-quinolin-8-ylazetidin-2-one;1-methyl-3-(trifluoromethyl)benzene;prop-1-yne;N-quinolin-8-ylbut-3-enamide?
The InChIKey is KHUDBMCXOSEHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O.C13H12N2O.C8H7F3.C3H4/c21-16-7-1-4-14(12-16)9-10-17-13-19(24)23(17)18-8-2-5-15-6-3-11-22-20(15)18;1-2-5-12(16)15-11-8-3-6-10-7-4-9-14-13(10)11;1-6-3-2-4-7(5-6)8(9,10)11;1-3-2/h1-8,11-12,17H,9-10,13H2;2-4,6-9H,1,5H2,(H,15,16);2-5H,1H3;1H,2H3.
What are the key properties of 4-[2-(3-fluorophenyl)ethyl]-1-quinolin-8-ylazetidin-2-one;1-methyl-3-(trifluoromethyl)benzene;prop-1-yne;N-quinolin-8-ylbut-3-enamide?
4-[2-(3-fluorophenyl)ethyl]-1-quinolin-8-ylazetidin-2-one;1-methyl-3-(trifluoromethyl)benzene;prop-1-yne;N-quinolin-8-ylbut-3-enamide has a molecular weight of 732.82 g/mol, XLogP of 10.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-fluorophenyl)ethyl]-1-quinolin-8-ylazetidin-2-one;1-methyl-3-(trifluoromethyl)benzene;prop-1-yne;N-quinolin-8-ylbut-3-enamide is sourced from PubChem (CID 159138390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).