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

C25H25F9N2O5S — CID 122662346

IUPACN-(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
SMILESCC(C)(O)C(F)(F)CNC(=O)C[C@@H]1CCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H25F9N2O5S/c1-21(2,38)22(27,28)13-35-20(37)12-17-7-3-14-11-15(23(39,24(29,30)31)25(32,33)34)4-10-19(14)36(17)42(40,41)18-8-5-16(26)6-9-18/h4-6,8-11,17,38-39H,3,7,12-13H2,1-2H3,(H,35,37)/t17-/m0/s1
InChIKeyJQMFXMQXWQFFPA-KRWDZBQOSA-N
MW636.53 g/mol
LogP4.56
Rot. Bonds8

About 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

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 (PubChem CID 122662346) has the molecular formula C25H25F9N2O5S and a molecular weight of 636.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID122662346
Molecular FormulaC25H25F9N2O5S
Molecular Weight636.53 g/mol
Exact Mass636.13
IUPAC NameN-(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
SMILESCC(C)(O)C(F)(F)CNC(=O)C[C@@H]1CCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H25F9N2O5S/c1-21(2,38)22(27,28)13-35-20(37)12-17-7-3-14-11-15(23(39,24(29,30)31)25(32,33)34)4-10-19(14)36(17)42(40,41)18-8-5-16(26)6-9-18/h4-6,8-11,17,38-39H,3,7,12-13H2,1-2H3,(H,35,37)/t17-/m0/s1
InChIKeyJQMFXMQXWQFFPA-KRWDZBQOSA-N
XLogP4.56
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.53
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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
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-[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
acetylene;cyclopentane;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 144805009
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-cyclopentyl-2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]acetamide
CID 123426835
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
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
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
1-[3-(fluoromethyl)pyrrolidin-1-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]ethanone
CID 123641322
1-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-3-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]propan-2-one
CID 157080693

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(O)C(F)(F)CNC(=O)C[C@@H]1CCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2N1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 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?
The InChIKey is JQMFXMQXWQFFPA-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H25F9N2O5S/c1-21(2,38)22(27,28)13-35-20(37)12-17-7-3-14-11-15(23(39,24(29,30)31)25(32,33)34)4-10-19(14)36(17)42(40,41)18-8-5-16(26)6-9-18/h4-6,8-11,17,38-39H,3,7,12-13H2,1-2H3,(H,35,37)/t17-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 636.53 g/mol, XLogP of 4.56, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122662346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).