5-(hydroxymethyl)-3-[3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1,3-oxazolidin-2-one

C27H29F3N4O6S — CID 66816508

About 5-(hydroxymethyl)-3-[3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1,3-oxazolidin-2-one

5-(hydroxymethyl)-3-[3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1,3-oxazolidin-2-one (PubChem CID 66816508) has the molecular formula C27H29F3N4O6S and a molecular weight of 594.61 g/mol. Its IUPAC name is 5-(hydroxymethyl)-3-[3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: 5-(hydroxymethyl)-3-[3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1,3-oxazolidin-2-one
• PubChem CID: 66816508
• Molecular Formula: C27H29F3N4O6S
• Molecular Weight: 594.61 g/mol
• Exact Mass: 594.18
• IUPAC Name: 5-(hydroxymethyl)-3-[3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1,3-oxazolidin-2-one
• SMILES: Cc1cc(N2CC(CO)OC2=O)ccc1CCS(=O)(=O)N1CCC2(CC1)N=C(c1cccc(C(F)(F)F)c1)NC2=O
• InChI: InChI=1S/C27H29F3N4O6S/c1-17-13-21(34-15-22(16-35)40-25(34)37)6-5-18(17)7-12-41(38,39)33-10-8-26(9-11-33)24(36)31-23(32-26)19-3-2-4-20(14-19)27(28,29)30/h2-6,13-14,22,35H,7-12,15-16H2,1H3,(H,31,32,36)
• InChIKey: XQZDKSKAPQJPIP-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 128.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.61
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-3-[3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1,3-oxazolidin-2-one?

The IUPAC name of 5-(hydroxymethyl)-3-[3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1,3-oxazolidin-2-one (CID 66816508) is 5-(hydroxymethyl)-3-[3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for 5-(hydroxymethyl)-3-[3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1,3-oxazolidin-2-one?

The canonical SMILES for 5-(hydroxymethyl)-3-[3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1,3-oxazolidin-2-one is Cc1cc(N2CC(CO)OC2=O)ccc1CCS(=O)(=O)N1CCC2(CC1)N=C(c1cccc(C(F)(F)F)c1)NC2=O.

What is the InChIKey of 5-(hydroxymethyl)-3-[3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1,3-oxazolidin-2-one?

The InChIKey is XQZDKSKAPQJPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O6S/c1-17-13-21(34-15-22(16-35)40-25(34)37)6-5-18(17)7-12-41(38,39)33-10-8-26(9-11-33)24(36)31-23(32-26)19-3-2-4-20(14-19)27(28,29)30/h2-6,13-14,22,35H,7-12,15-16H2,1H3,(H,31,32,36).

What are the key properties of 5-(hydroxymethyl)-3-[3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1,3-oxazolidin-2-one?

5-(hydroxymethyl)-3-[3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1,3-oxazolidin-2-one has a molecular weight of 594.61 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(hydroxymethyl)-3-[3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 66816508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).