5-[4-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-3-oxobutyl]-5-(oxolan-2-yl)imidazolidine-2,4-dione

C29H31F4N3O7S — CID 149058204

IUPAC5-[4-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-3-oxobutyl]-5-(oxolan-2-yl)imidazolidine-2,4-dione
SMILESCC(O)(c1ccc2c(c1)CC[C@@H](CC(=O)CCC1(C3CCCO3)NC(=O)NC1=O)N2S(=O)(=O)c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C29H31F4N3O7S/c1-27(40,29(31,32)33)18-5-11-23-17(15-18)4-8-20(36(23)44(41,42)22-9-6-19(30)7-10-22)16-21(37)12-13-28(24-3-2-14-43-24)25(38)34-26(39)35-28/h5-7,9-11,15,20,24,40H,2-4,8,12-14,16H2,1H3,(H2,34,35,38,39)/t20-,24?,27?,28?/m0/s1
InChIKeyQLGIXPZIINGLMY-OZFFGNQVSA-N
MW641.64 g/mol
LogP3.60
Rot. Bonds9

About 5-[4-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-3-oxobutyl]-5-(oxolan-2-yl)imidazolidine-2,4-dione

5-[4-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-3-oxobutyl]-5-(oxolan-2-yl)imidazolidine-2,4-dione (PubChem CID 149058204) has the molecular formula C29H31F4N3O7S and a molecular weight of 641.64 g/mol. Its IUPAC name is 5-[4-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-3-oxobutyl]-5-(oxolan-2-yl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name5-[4-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-3-oxobutyl]-5-(oxolan-2-yl)imidazolidine-2,4-dione
PubChem CID149058204
Molecular FormulaC29H31F4N3O7S
Molecular Weight641.64 g/mol
Exact Mass641.18
IUPAC Name5-[4-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-3-oxobutyl]-5-(oxolan-2-yl)imidazolidine-2,4-dione
SMILESCC(O)(c1ccc2c(c1)CC[C@@H](CC(=O)CCC1(C3CCCO3)NC(=O)NC1=O)N2S(=O)(=O)c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C29H31F4N3O7S/c1-27(40,29(31,32)33)18-5-11-23-17(15-18)4-8-20(36(23)44(41,42)22-9-6-19(30)7-10-22)16-21(37)12-13-28(24-3-2-14-43-24)25(38)34-26(39)35-28/h5-7,9-11,15,20,24,40H,2-4,8,12-14,16H2,1H3,(H2,34,35,38,39)/t20-,24?,27?,28?/m0/s1
InChIKeyQLGIXPZIINGLMY-OZFFGNQVSA-N
XLogP3.60
TPSA142.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.64
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[4-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-3-oxobutyl]-5-(oxolan-2-yl)imidazolidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-3-oxobutyl]-5-(oxolan-2-yl)imidazolidine-2,4-dione?
The IUPAC name of 5-[4-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-3-oxobutyl]-5-(oxolan-2-yl)imidazolidine-2,4-dione (CID 149058204) is 5-[4-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-3-oxobutyl]-5-(oxolan-2-yl)imidazolidine-2,4-dione.
What is the SMILES notation for 5-[4-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-3-oxobutyl]-5-(oxolan-2-yl)imidazolidine-2,4-dione?
The canonical SMILES for 5-[4-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-3-oxobutyl]-5-(oxolan-2-yl)imidazolidine-2,4-dione is CC(O)(c1ccc2c(c1)CC[C@@H](CC(=O)CCC1(C3CCCO3)NC(=O)NC1=O)N2S(=O)(=O)c1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of 5-[4-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-3-oxobutyl]-5-(oxolan-2-yl)imidazolidine-2,4-dione?
The InChIKey is QLGIXPZIINGLMY-OZFFGNQVSA-N. The full InChI is InChI=1S/C29H31F4N3O7S/c1-27(40,29(31,32)33)18-5-11-23-17(15-18)4-8-20(36(23)44(41,42)22-9-6-19(30)7-10-22)16-21(37)12-13-28(24-3-2-14-43-24)25(38)34-26(39)35-28/h5-7,9-11,15,20,24,40H,2-4,8,12-14,16H2,1H3,(H2,34,35,38,39)/t20-,24?,27?,28?/m0/s1.
What are the key properties of 5-[4-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-3-oxobutyl]-5-(oxolan-2-yl)imidazolidine-2,4-dione?
5-[4-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-3-oxobutyl]-5-(oxolan-2-yl)imidazolidine-2,4-dione has a molecular weight of 641.64 g/mol, XLogP of 3.60, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-3-oxobutyl]-5-(oxolan-2-yl)imidazolidine-2,4-dione is sourced from PubChem (CID 149058204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).