[4-[3-(3,4-dichlorophenyl)propylcarbamoyl]-1-methyl-2-oxoquinolin-3-yl] trifluoromethanesulfonate

C21H17Cl2F3N2O5S — CID 90355540

IUPAC[4-[3-(3,4-dichlorophenyl)propylcarbamoyl]-1-methyl-2-oxoquinolin-3-yl] trifluoromethanesulfonate
SMILESCn1c(=O)c(OS(=O)(=O)C(F)(F)F)c(C(=O)NCCCc2ccc(Cl)c(Cl)c2)c2ccccc21
InChIInChI=1S/C21H17Cl2F3N2O5S/c1-28-16-7-3-2-6-13(16)17(18(20(28)30)33-34(31,32)21(24,25)26)19(29)27-10-4-5-12-8-9-14(22)15(23)11-12/h2-3,6-9,11H,4-5,10H2,1H3,(H,27,29)
InChIKeyXKAXYHKWFLNJNV-UHFFFAOYSA-N
MW537.34 g/mol
LogP4.44
Rot. Bonds7

About [4-[3-(3,4-dichlorophenyl)propylcarbamoyl]-1-methyl-2-oxoquinolin-3-yl] trifluoromethanesulfonate

[4-[3-(3,4-dichlorophenyl)propylcarbamoyl]-1-methyl-2-oxoquinolin-3-yl] trifluoromethanesulfonate (PubChem CID 90355540) has the molecular formula C21H17Cl2F3N2O5S and a molecular weight of 537.34 g/mol. Its IUPAC name is [4-[3-(3,4-dichlorophenyl)propylcarbamoyl]-1-methyl-2-oxoquinolin-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[3-(3,4-dichlorophenyl)propylcarbamoyl]-1-methyl-2-oxoquinolin-3-yl] trifluoromethanesulfonate
PubChem CID90355540
Molecular FormulaC21H17Cl2F3N2O5S
Molecular Weight537.34 g/mol
Exact Mass536.02
IUPAC Name[4-[3-(3,4-dichlorophenyl)propylcarbamoyl]-1-methyl-2-oxoquinolin-3-yl] trifluoromethanesulfonate
SMILESCn1c(=O)c(OS(=O)(=O)C(F)(F)F)c(C(=O)NCCCc2ccc(Cl)c(Cl)c2)c2ccccc21
InChIInChI=1S/C21H17Cl2F3N2O5S/c1-28-16-7-3-2-6-13(16)17(18(20(28)30)33-34(31,32)21(24,25)26)19(29)27-10-4-5-12-8-9-14(22)15(23)11-12/h2-3,6-9,11H,4-5,10H2,1H3,(H,27,29)
InChIKeyXKAXYHKWFLNJNV-UHFFFAOYSA-N
XLogP4.44
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.34
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

N-[3-(3,4-dichlorophenyl)propyl]-1-methyl-3-(methylamino)-2-oxoquinoline-4-carboxamide
CID 89491205
6-chloro-N-[3-(3,4-dichlorophenyl)propyl]-3-hydroxy-1-methyl-2-oxoquinoline-4-carboxamide
CID 89478174
N-[3-(3,4-dichlorophenyl)propyl]-3-methoxy-1-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]pyridine-4-carboxamide
CID 89489641
N-[3-(3,4-dichlorophenyl)propyl]-5-hydroxy-1,2,3-trimethyl-6-oxopyridine-4-carboxamide
CID 71547881
N-[3-(3,4-dichlorophenyl)propyl]-6-(4-fluorophenyl)-3-hydroxy-1-methyl-2-oxopyridine-4-carboxamide;bis(N-[3-(3,4-dichlorophenyl)propyl]-3-hydroxy-1-methyl-6-(3-methylphenyl)-2-oxopyridine-4-carboxamide)
CID 158851843
N-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]-3-hydroxy-1-methyl-2-oxoquinoline-4-carboxamide
CID 90355352
N-[3-(3,4-dichlorophenyl)propyl]-6-[4-(dimethylcarbamoyl)phenyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carboxamide
CID 71547310
N-[3-(3,4-dichlorophenyl)propyl]-3-hydroxy-1-(1-hydroxy-2-phenylethyl)-2-oxopyridine-4-carboxamide
CID 90342535
4-[3-[(3-hydroxy-1-methyl-2-oxoquinoline-4-carbonyl)amino]propoxy]benzoic acid
CID 118289789
3-hydroxy-1-methyl-2-oxo-N-[3-(4-phenylphenoxy)propyl]quinoline-4-carboxamide
CID 90355060
[2-phenyl-4-(3-phenylpropylcarbamoyl)quinolin-3-yl] 2,2,2-trifluoroethanesulfonate
CID 87756539
2-(2-chlorophenyl)-N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide
CID 89489304

Frequently Asked Questions

What is the IUPAC name of [4-[3-(3,4-dichlorophenyl)propylcarbamoyl]-1-methyl-2-oxoquinolin-3-yl] trifluoromethanesulfonate?
The IUPAC name of [4-[3-(3,4-dichlorophenyl)propylcarbamoyl]-1-methyl-2-oxoquinolin-3-yl] trifluoromethanesulfonate (CID 90355540) is [4-[3-(3,4-dichlorophenyl)propylcarbamoyl]-1-methyl-2-oxoquinolin-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[3-(3,4-dichlorophenyl)propylcarbamoyl]-1-methyl-2-oxoquinolin-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-[3-(3,4-dichlorophenyl)propylcarbamoyl]-1-methyl-2-oxoquinolin-3-yl] trifluoromethanesulfonate is Cn1c(=O)c(OS(=O)(=O)C(F)(F)F)c(C(=O)NCCCc2ccc(Cl)c(Cl)c2)c2ccccc21.
What is the InChIKey of [4-[3-(3,4-dichlorophenyl)propylcarbamoyl]-1-methyl-2-oxoquinolin-3-yl] trifluoromethanesulfonate?
The InChIKey is XKAXYHKWFLNJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2F3N2O5S/c1-28-16-7-3-2-6-13(16)17(18(20(28)30)33-34(31,32)21(24,25)26)19(29)27-10-4-5-12-8-9-14(22)15(23)11-12/h2-3,6-9,11H,4-5,10H2,1H3,(H,27,29).
What are the key properties of [4-[3-(3,4-dichlorophenyl)propylcarbamoyl]-1-methyl-2-oxoquinolin-3-yl] trifluoromethanesulfonate?
[4-[3-(3,4-dichlorophenyl)propylcarbamoyl]-1-methyl-2-oxoquinolin-3-yl] trifluoromethanesulfonate has a molecular weight of 537.34 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(3,4-dichlorophenyl)propylcarbamoyl]-1-methyl-2-oxoquinolin-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 90355540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).