1-[(8-aminoquinolin-4-yl)methyl]-3-(2,3,5-trifluoro-4-methylsulfonylphenyl)imidazolidine-2,4-dione

C20H15F3N4O4S — CID 87952638

IUPAC1-[(8-aminoquinolin-4-yl)methyl]-3-(2,3,5-trifluoro-4-methylsulfonylphenyl)imidazolidine-2,4-dione
SMILESCS(=O)(=O)c1c(F)cc(N2C(=O)CN(Cc3ccnc4c(N)cccc34)C2=O)c(F)c1F
InChIInChI=1S/C20H15F3N4O4S/c1-32(30,31)19-12(21)7-14(16(22)17(19)23)27-15(28)9-26(20(27)29)8-10-5-6-25-18-11(10)3-2-4-13(18)24/h2-7H,8-9,24H2,1H3
InChIKeyYEPHEFMPFAHWAP-UHFFFAOYSA-N
MW464.43 g/mol
LogP2.61
Rot. Bonds4

About 1-[(8-aminoquinolin-4-yl)methyl]-3-(2,3,5-trifluoro-4-methylsulfonylphenyl)imidazolidine-2,4-dione

1-[(8-aminoquinolin-4-yl)methyl]-3-(2,3,5-trifluoro-4-methylsulfonylphenyl)imidazolidine-2,4-dione (PubChem CID 87952638) has the molecular formula C20H15F3N4O4S and a molecular weight of 464.43 g/mol. Its IUPAC name is 1-[(8-aminoquinolin-4-yl)methyl]-3-(2,3,5-trifluoro-4-methylsulfonylphenyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name1-[(8-aminoquinolin-4-yl)methyl]-3-(2,3,5-trifluoro-4-methylsulfonylphenyl)imidazolidine-2,4-dione
PubChem CID87952638
Molecular FormulaC20H15F3N4O4S
Molecular Weight464.43 g/mol
Exact Mass464.08
IUPAC Name1-[(8-aminoquinolin-4-yl)methyl]-3-(2,3,5-trifluoro-4-methylsulfonylphenyl)imidazolidine-2,4-dione
SMILESCS(=O)(=O)c1c(F)cc(N2C(=O)CN(Cc3ccnc4c(N)cccc34)C2=O)c(F)c1F
InChIInChI=1S/C20H15F3N4O4S/c1-32(30,31)19-12(21)7-14(16(22)17(19)23)27-15(28)9-26(20(27)29)8-10-5-6-25-18-11(10)3-2-4-13(18)24/h2-7H,8-9,24H2,1H3
InChIKeyYEPHEFMPFAHWAP-UHFFFAOYSA-N
XLogP2.61
TPSA113.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.43
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(8-aminoquinolin-4-yl)methyl]-3-(2,3,5-trifluoro-4-methylsulfonylphenyl)imidazolidine-2,4-dione?
The IUPAC name of 1-[(8-aminoquinolin-4-yl)methyl]-3-(2,3,5-trifluoro-4-methylsulfonylphenyl)imidazolidine-2,4-dione (CID 87952638) is 1-[(8-aminoquinolin-4-yl)methyl]-3-(2,3,5-trifluoro-4-methylsulfonylphenyl)imidazolidine-2,4-dione.
What is the SMILES notation for 1-[(8-aminoquinolin-4-yl)methyl]-3-(2,3,5-trifluoro-4-methylsulfonylphenyl)imidazolidine-2,4-dione?
The canonical SMILES for 1-[(8-aminoquinolin-4-yl)methyl]-3-(2,3,5-trifluoro-4-methylsulfonylphenyl)imidazolidine-2,4-dione is CS(=O)(=O)c1c(F)cc(N2C(=O)CN(Cc3ccnc4c(N)cccc34)C2=O)c(F)c1F.
What is the InChIKey of 1-[(8-aminoquinolin-4-yl)methyl]-3-(2,3,5-trifluoro-4-methylsulfonylphenyl)imidazolidine-2,4-dione?
The InChIKey is YEPHEFMPFAHWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O4S/c1-32(30,31)19-12(21)7-14(16(22)17(19)23)27-15(28)9-26(20(27)29)8-10-5-6-25-18-11(10)3-2-4-13(18)24/h2-7H,8-9,24H2,1H3.
What are the key properties of 1-[(8-aminoquinolin-4-yl)methyl]-3-(2,3,5-trifluoro-4-methylsulfonylphenyl)imidazolidine-2,4-dione?
1-[(8-aminoquinolin-4-yl)methyl]-3-(2,3,5-trifluoro-4-methylsulfonylphenyl)imidazolidine-2,4-dione has a molecular weight of 464.43 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8-aminoquinolin-4-yl)methyl]-3-(2,3,5-trifluoro-4-methylsulfonylphenyl)imidazolidine-2,4-dione is sourced from PubChem (CID 87952638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).