N-[[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl]oxane-4-carboxamide

C26H28F6N2O5S — CID 123607184

About N-[[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl]oxane-4-carboxamide

N-[[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl]oxane-4-carboxamide (PubChem CID 123607184) has the molecular formula C26H28F6N2O5S and a molecular weight of 594.57 g/mol. Its IUPAC name is N-[[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl]oxane-4-carboxamide.

Molecular Properties

• Compound Name: N-[[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl]oxane-4-carboxamide
• PubChem CID: 123607184
• Molecular Formula: C26H28F6N2O5S
• Molecular Weight: 594.57 g/mol
• Exact Mass: 594.16
• IUPAC Name: N-[[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl]oxane-4-carboxamide
• SMILES: Cc1ccc(S(=O)(=O)N2c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3CCC2CNC(=O)C2CCOCC2)cc1
• InChI: InChI=1S/C26H28F6N2O5S/c1-16-2-7-21(8-3-16)40(37,38)34-20(15-33-23(35)17-10-12-39-13-11-17)6-4-18-14-19(5-9-22(18)34)24(36,25(27,28)29)26(30,31)32/h2-3,5,7-9,14,17,20,36H,4,6,10-13,15H2,1H3,(H,33,35)
• InChIKey: XWRMPBZGLOFWQF-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.57
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl]oxane-4-carboxamide?

The IUPAC name of N-[[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl]oxane-4-carboxamide (CID 123607184) is N-[[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl]oxane-4-carboxamide.

What is the SMILES notation for N-[[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl]oxane-4-carboxamide?

The canonical SMILES for N-[[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl]oxane-4-carboxamide is Cc1ccc(S(=O)(=O)N2c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3CCC2CNC(=O)C2CCOCC2)cc1.

What is the InChIKey of N-[[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl]oxane-4-carboxamide?

The InChIKey is XWRMPBZGLOFWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F6N2O5S/c1-16-2-7-21(8-3-16)40(37,38)34-20(15-33-23(35)17-10-12-39-13-11-17)6-4-18-14-19(5-9-22(18)34)24(36,25(27,28)29)26(30,31)32/h2-3,5,7-9,14,17,20,36H,4,6,10-13,15H2,1H3,(H,33,35).

What are the key properties of N-[[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl]oxane-4-carboxamide?

N-[[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl]oxane-4-carboxamide has a molecular weight of 594.57 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl]oxane-4-carboxamide is sourced from PubChem (CID 123607184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).