N-[(1-ethyl-4-methyl-2,5-dioxoimidazolidin-4-yl)methyl]-2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3-tetrafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetamide

C27H29F5N4O6S — CID 122662336

IUPACN-[(1-ethyl-4-methyl-2,5-dioxoimidazolidin-4-yl)methyl]-2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3-tetrafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetamide
SMILESCCN1C(=O)NC(C)(CNC(=O)C[C@@H]2CCc3cc(C(O)(CF)C(F)(F)F)ccc3N2S(=O)(=O)c2ccc(F)cc2)C1=O
InChIInChI=1S/C27H29F5N4O6S/c1-3-35-23(38)25(2,34-24(35)39)15-33-22(37)13-19-8-4-16-12-17(26(40,14-28)27(30,31)32)5-11-21(16)36(19)43(41,42)20-9-6-18(29)7-10-20/h5-7,9-12,19,40H,3-4,8,13-15H2,1-2H3,(H,33,37)(H,34,39)/t19-,25?,26?/m0/s1
InChIKeyBHRYFEVLZFXAOC-RAYWSRASSA-N
MW632.61 g/mol
LogP2.89
Rot. Bonds9

About N-[(1-ethyl-4-methyl-2,5-dioxoimidazolidin-4-yl)methyl]-2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3-tetrafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetamide

N-[(1-ethyl-4-methyl-2,5-dioxoimidazolidin-4-yl)methyl]-2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3-tetrafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetamide (PubChem CID 122662336) has the molecular formula C27H29F5N4O6S and a molecular weight of 632.61 g/mol. Its IUPAC name is N-[(1-ethyl-4-methyl-2,5-dioxoimidazolidin-4-yl)methyl]-2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3-tetrafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetamide.

Molecular Properties

Compound NameN-[(1-ethyl-4-methyl-2,5-dioxoimidazolidin-4-yl)methyl]-2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3-tetrafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetamide
PubChem CID122662336
Molecular FormulaC27H29F5N4O6S
Molecular Weight632.61 g/mol
Exact Mass632.17
IUPAC NameN-[(1-ethyl-4-methyl-2,5-dioxoimidazolidin-4-yl)methyl]-2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3-tetrafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetamide
SMILESCCN1C(=O)NC(C)(CNC(=O)C[C@@H]2CCc3cc(C(O)(CF)C(F)(F)F)ccc3N2S(=O)(=O)c2ccc(F)cc2)C1=O
InChIInChI=1S/C27H29F5N4O6S/c1-3-35-23(38)25(2,34-24(35)39)15-33-22(37)13-19-8-4-16-12-17(26(40,14-28)27(30,31)32)5-11-21(16)36(19)43(41,42)20-9-6-18(29)7-10-20/h5-7,9-12,19,40H,3-4,8,13-15H2,1-2H3,(H,33,37)(H,34,39)/t19-,25?,26?/m0/s1
InChIKeyBHRYFEVLZFXAOC-RAYWSRASSA-N
XLogP2.89
TPSA136.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.61
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3-tetrafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetyl]pyridine-4-carbohydrazide
CID 122485755
N-(2,2-difluoro-3-hydroxy-3-methylbutyl)-2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetamide
CID 122662346
(2R)-1-[2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3-tetrafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetyl]pyrrolidine-2-carboxamide
CID 122662267
N-[(2S)-2-fluoro-3-hydroxy-3-methylbutyl]-2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetamide
CID 122652506
2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-N-methylideneacetamide
CID 144805050
N-[(3S,4R)-3,4-dihydroxycyclopentyl]-2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetamide
CID 122662366
ethyl (2S,3R)-3-[[2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 122662338
2-[1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-N-(2-hydroxy-2-methylpropyl)acetamide
CID 144805136
N-(1,3-benzothiazol-2-ylmethyl)-2-[1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetamide
CID 123147976
N-[2-(2-tert-butyl-4-pyridinyl)propan-2-yl]-2-[1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetamide
CID 123680192
5-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-N,N-dimethyl-4-oxopentanamide
CID 162248661
2-[1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-N-[2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]acetamide
CID 122652495

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethyl-4-methyl-2,5-dioxoimidazolidin-4-yl)methyl]-2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3-tetrafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetamide?
The IUPAC name of N-[(1-ethyl-4-methyl-2,5-dioxoimidazolidin-4-yl)methyl]-2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3-tetrafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetamide (CID 122662336) is N-[(1-ethyl-4-methyl-2,5-dioxoimidazolidin-4-yl)methyl]-2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3-tetrafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetamide.
What is the SMILES notation for N-[(1-ethyl-4-methyl-2,5-dioxoimidazolidin-4-yl)methyl]-2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3-tetrafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetamide?
The canonical SMILES for N-[(1-ethyl-4-methyl-2,5-dioxoimidazolidin-4-yl)methyl]-2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3-tetrafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetamide is CCN1C(=O)NC(C)(CNC(=O)C[C@@H]2CCc3cc(C(O)(CF)C(F)(F)F)ccc3N2S(=O)(=O)c2ccc(F)cc2)C1=O.
What is the InChIKey of N-[(1-ethyl-4-methyl-2,5-dioxoimidazolidin-4-yl)methyl]-2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3-tetrafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetamide?
The InChIKey is BHRYFEVLZFXAOC-RAYWSRASSA-N. The full InChI is InChI=1S/C27H29F5N4O6S/c1-3-35-23(38)25(2,34-24(35)39)15-33-22(37)13-19-8-4-16-12-17(26(40,14-28)27(30,31)32)5-11-21(16)36(19)43(41,42)20-9-6-18(29)7-10-20/h5-7,9-12,19,40H,3-4,8,13-15H2,1-2H3,(H,33,37)(H,34,39)/t19-,25?,26?/m0/s1.
What are the key properties of N-[(1-ethyl-4-methyl-2,5-dioxoimidazolidin-4-yl)methyl]-2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3-tetrafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetamide?
N-[(1-ethyl-4-methyl-2,5-dioxoimidazolidin-4-yl)methyl]-2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3-tetrafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetamide has a molecular weight of 632.61 g/mol, XLogP of 2.89, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethyl-4-methyl-2,5-dioxoimidazolidin-4-yl)methyl]-2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3-tetrafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetamide is sourced from PubChem (CID 122662336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).