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

C25H25F7N2O5S — CID 162248661

About 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

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 (PubChem CID 162248661) has the molecular formula C25H25F7N2O5S and a molecular weight of 598.54 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 162248661
• Molecular Formula: C25H25F7N2O5S
• Molecular Weight: 598.54 g/mol
• Exact Mass: 598.14
• IUPAC Name: 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
• SMILES: CN(C)C(=O)CCC(=O)C[C@@H]1CCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2N1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C25H25F7N2O5S/c1-33(2)22(36)12-8-19(35)14-18-7-3-15-13-16(23(37,24(27,28)29)25(30,31)32)4-11-21(15)34(18)40(38,39)20-9-5-17(26)6-10-20/h4-6,9-11,13,18,37H,3,7-8,12,14H2,1-2H3/t18-/m0/s1
• InChIKey: ZXRMSWUZRZXFDY-SFHVURJKSA-N
• XLogP: 4.48
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.54
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CN(C)C(=O)CCC(=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 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?

The InChIKey is ZXRMSWUZRZXFDY-SFHVURJKSA-N. The full InChI is InChI=1S/C25H25F7N2O5S/c1-33(2)22(36)12-8-19(35)14-18-7-3-15-13-16(23(37,24(27,28)29)25(30,31)32)4-11-21(15)34(18)40(38,39)20-9-5-17(26)6-10-20/h4-6,9-11,13,18,37H,3,7-8,12,14H2,1-2H3/t18-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 598.54 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 162248661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).