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

C26H28F6N2O4S — CID 123426835

About 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

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 (PubChem CID 123426835) has the molecular formula C26H28F6N2O4S and a molecular weight of 578.58 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 123426835
• Molecular Formula: C26H28F6N2O4S
• Molecular Weight: 578.58 g/mol
• Exact Mass: 578.17
• IUPAC Name: 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
• SMILES: Cc1ccc(S(=O)(=O)N2c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3CCC2CC(=O)NC2CCCC2)cc1
• InChI: InChI=1S/C26H28F6N2O4S/c1-16-6-11-21(12-7-16)39(37,38)34-20(15-23(35)33-19-4-2-3-5-19)10-8-17-14-18(9-13-22(17)34)24(36,25(27,28)29)26(30,31)32/h6-7,9,11-14,19-20,36H,2-5,8,10,15H2,1H3,(H,33,35)
• InChIKey: JDYFRRWWJKFTIL-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.58
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1ccc(S(=O)(=O)N2c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3CCC2CC(=O)NC2CCCC2)cc1.

What is the InChIKey of 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?

The InChIKey is JDYFRRWWJKFTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F6N2O4S/c1-16-6-11-21(12-7-16)39(37,38)34-20(15-23(35)33-19-4-2-3-5-19)10-8-17-14-18(9-13-22(17)34)24(36,25(27,28)29)26(30,31)32/h6-7,9,11-14,19-20,36H,2-5,8,10,15H2,1H3,(H,33,35).

What are the key properties of 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?

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 has a molecular weight of 578.58 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 123426835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).