2-[4-fluoro-3-(trifluoromethyl)phenyl]-8-[2-[4-[(2R)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-2-methylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C28H30F4N4O5S — CID 66816080

About 2-[4-fluoro-3-(trifluoromethyl)phenyl]-8-[2-[4-[(2R)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-2-methylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

2-[4-fluoro-3-(trifluoromethyl)phenyl]-8-[2-[4-[(2R)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-2-methylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 66816080) has the molecular formula C28H30F4N4O5S and a molecular weight of 610.63 g/mol. Its IUPAC name is 2-[4-fluoro-3-(trifluoromethyl)phenyl]-8-[2-[4-[(2R)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-2-methylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

• Compound Name: 2-[4-fluoro-3-(trifluoromethyl)phenyl]-8-[2-[4-[(2R)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-2-methylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• PubChem CID: 66816080
• Molecular Formula: C28H30F4N4O5S
• Molecular Weight: 610.63 g/mol
• Exact Mass: 610.19
• IUPAC Name: 2-[4-fluoro-3-(trifluoromethyl)phenyl]-8-[2-[4-[(2R)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-2-methylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• SMILES: Cc1cc(N2C(=O)CC[C@@H]2CO)ccc1CCS(=O)(=O)N1CCC2(CC1)N=C(c1ccc(F)c(C(F)(F)F)c1)NC2=O
• InChI: InChI=1S/C28H30F4N4O5S/c1-17-14-20(36-21(16-37)5-7-24(36)38)4-2-18(17)8-13-42(40,41)35-11-9-27(10-12-35)26(39)33-25(34-27)19-3-6-23(29)22(15-19)28(30,31)32/h2-4,6,14-15,21,37H,5,7-13,16H2,1H3,(H,33,34,39)/t21-/m1/s1
• InChIKey: PHWQPLXFCZNOBO-OAQYLSRUSA-N
• XLogP: 2.92
• TPSA: 119.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.63
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-3-(trifluoromethyl)phenyl]-8-[2-[4-[(2R)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-2-methylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The IUPAC name of 2-[4-fluoro-3-(trifluoromethyl)phenyl]-8-[2-[4-[(2R)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-2-methylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 66816080) is 2-[4-fluoro-3-(trifluoromethyl)phenyl]-8-[2-[4-[(2R)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-2-methylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

What is the SMILES notation for 2-[4-fluoro-3-(trifluoromethyl)phenyl]-8-[2-[4-[(2R)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-2-methylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The canonical SMILES for 2-[4-fluoro-3-(trifluoromethyl)phenyl]-8-[2-[4-[(2R)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-2-methylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is Cc1cc(N2C(=O)CC[C@@H]2CO)ccc1CCS(=O)(=O)N1CCC2(CC1)N=C(c1ccc(F)c(C(F)(F)F)c1)NC2=O.

What is the InChIKey of 2-[4-fluoro-3-(trifluoromethyl)phenyl]-8-[2-[4-[(2R)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-2-methylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The InChIKey is PHWQPLXFCZNOBO-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H30F4N4O5S/c1-17-14-20(36-21(16-37)5-7-24(36)38)4-2-18(17)8-13-42(40,41)35-11-9-27(10-12-35)26(39)33-25(34-27)19-3-6-23(29)22(15-19)28(30,31)32/h2-4,6,14-15,21,37H,5,7-13,16H2,1H3,(H,33,34,39)/t21-/m1/s1.

What are the key properties of 2-[4-fluoro-3-(trifluoromethyl)phenyl]-8-[2-[4-[(2R)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-2-methylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

2-[4-fluoro-3-(trifluoromethyl)phenyl]-8-[2-[4-[(2R)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-2-methylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 610.63 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-fluoro-3-(trifluoromethyl)phenyl]-8-[2-[4-[(2R)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-2-methylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 66816080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).