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-(pyridin-4-ylmethyl)acetamide

C26H22F7N3O4S — CID 91663305

IUPAC2-[(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-(pyridin-4-ylmethyl)acetamide
SMILESO=C(C[C@@H]1CCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2N1S(=O)(=O)c1ccc(F)cc1)NCc1ccncc1
InChIInChI=1S/C26H22F7N3O4S/c27-19-3-6-21(7-4-19)41(39,40)36-20(14-23(37)35-15-16-9-11-34-12-10-16)5-1-17-13-18(2-8-22(17)36)24(38,25(28,29)30)26(31,32)33/h2-4,6-13,20,38H,1,5,14-15H2,(H,35,37)/t20-/m0/s1
InChIKeyZUOLMCXGDRMSAG-FQEVSTJZSA-N
MW605.53 g/mol
LogP4.75
Rot. Bonds7

About 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-(pyridin-4-ylmethyl)acetamide

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-(pyridin-4-ylmethyl)acetamide (PubChem CID 91663305) has the molecular formula C26H22F7N3O4S and a molecular weight of 605.53 g/mol. Its IUPAC name is 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-(pyridin-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(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-(pyridin-4-ylmethyl)acetamide
PubChem CID91663305
Molecular FormulaC26H22F7N3O4S
Molecular Weight605.53 g/mol
Exact Mass605.12
IUPAC Name2-[(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-(pyridin-4-ylmethyl)acetamide
SMILESO=C(C[C@@H]1CCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2N1S(=O)(=O)c1ccc(F)cc1)NCc1ccncc1
InChIInChI=1S/C26H22F7N3O4S/c27-19-3-6-21(7-4-19)41(39,40)36-20(14-23(37)35-15-16-9-11-34-12-10-16)5-1-17-13-18(2-8-22(17)36)24(38,25(28,29)30)26(31,32)33/h2-4,6-13,20,38H,1,5,14-15H2,(H,35,37)/t20-/m0/s1
InChIKeyZUOLMCXGDRMSAG-FQEVSTJZSA-N
XLogP4.75
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.53
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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-(pyridin-4-ylmethyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-(pyridin-4-ylmethyl)acetamide?
The IUPAC name of 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-(pyridin-4-ylmethyl)acetamide (CID 91663305) is 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-(pyridin-4-ylmethyl)acetamide.
What is the SMILES notation for 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-(pyridin-4-ylmethyl)acetamide?
The canonical SMILES for 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-(pyridin-4-ylmethyl)acetamide is O=C(C[C@@H]1CCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2N1S(=O)(=O)c1ccc(F)cc1)NCc1ccncc1.
What is the InChIKey of 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-(pyridin-4-ylmethyl)acetamide?
The InChIKey is ZUOLMCXGDRMSAG-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H22F7N3O4S/c27-19-3-6-21(7-4-19)41(39,40)36-20(14-23(37)35-15-16-9-11-34-12-10-16)5-1-17-13-18(2-8-22(17)36)24(38,25(28,29)30)26(31,32)33/h2-4,6-13,20,38H,1,5,14-15H2,(H,35,37)/t20-/m0/s1.
What are the key properties of 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-(pyridin-4-ylmethyl)acetamide?
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-(pyridin-4-ylmethyl)acetamide has a molecular weight of 605.53 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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-(pyridin-4-ylmethyl)acetamide is sourced from PubChem (CID 91663305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).