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-[3-(hydroxymethyl)-4-pyridinyl]acetamide

C26H22F7N3O5S — CID 122662377

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-[3-(hydroxymethyl)-4-pyridinyl]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-[3-(hydroxymethyl)-4-pyridinyl]acetamide (PubChem CID 122662377) has the molecular formula C26H22F7N3O5S and a molecular weight of 621.53 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-[3-(hydroxymethyl)-4-pyridinyl]acetamide.

Molecular Properties

• Compound Name: 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-[3-(hydroxymethyl)-4-pyridinyl]acetamide
• PubChem CID: 122662377
• Molecular Formula: C26H22F7N3O5S
• Molecular Weight: 621.53 g/mol
• Exact Mass: 621.12
• IUPAC Name: 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-[3-(hydroxymethyl)-4-pyridinyl]acetamide
• SMILES: O=C(C[C@@H]1CCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2N1S(=O)(=O)c1ccc(F)cc1)Nc1ccncc1CO
• InChI: InChI=1S/C26H22F7N3O5S/c27-18-3-6-20(7-4-18)42(40,41)36-19(12-23(38)35-21-9-10-34-13-16(21)14-37)5-1-15-11-17(2-8-22(15)36)24(39,25(28,29)30)26(31,32)33/h2-4,6-11,13,19,37,39H,1,5,12,14H2,(H,34,35,38)/t19-/m0/s1
• InChIKey: YFOVQQKCVZVGGS-IBGZPJMESA-N
• XLogP: 4.56
• TPSA: 119.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.53
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[3-(hydroxymethyl)-4-pyridinyl]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-[3-(hydroxymethyl)-4-pyridinyl]acetamide (CID 122662377) 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-[3-(hydroxymethyl)-4-pyridinyl]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-[3-(hydroxymethyl)-4-pyridinyl]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-[3-(hydroxymethyl)-4-pyridinyl]acetamide is O=C(C[C@@H]1CCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2N1S(=O)(=O)c1ccc(F)cc1)Nc1ccncc1CO.

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-[3-(hydroxymethyl)-4-pyridinyl]acetamide?

The InChIKey is YFOVQQKCVZVGGS-IBGZPJMESA-N. The full InChI is InChI=1S/C26H22F7N3O5S/c27-18-3-6-20(7-4-18)42(40,41)36-19(12-23(38)35-21-9-10-34-13-16(21)14-37)5-1-15-11-17(2-8-22(15)36)24(39,25(28,29)30)26(31,32)33/h2-4,6-11,13,19,37,39H,1,5,12,14H2,(H,34,35,38)/t19-/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-[3-(hydroxymethyl)-4-pyridinyl]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-[3-(hydroxymethyl)-4-pyridinyl]acetamide has a molecular weight of 621.53 g/mol, XLogP of 4.56, 7 rotatable bonds, 3 hydrogen bond donors, and 6 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-[3-(hydroxymethyl)-4-pyridinyl]acetamide is sourced from PubChem (CID 122662377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).