8-[2-[4-[(3S)-3,4-dihydroxybutyl]-2-methylphenyl]ethylsulfonyl]-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C27H32F3N3O5S — CID 159031056

About 8-[2-[4-[(3S)-3,4-dihydroxybutyl]-2-methylphenyl]ethylsulfonyl]-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

8-[2-[4-[(3S)-3,4-dihydroxybutyl]-2-methylphenyl]ethylsulfonyl]-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 159031056) has the molecular formula C27H32F3N3O5S and a molecular weight of 567.63 g/mol. Its IUPAC name is 8-[2-[4-[(3S)-3,4-dihydroxybutyl]-2-methylphenyl]ethylsulfonyl]-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

• Compound Name: 8-[2-[4-[(3S)-3,4-dihydroxybutyl]-2-methylphenyl]ethylsulfonyl]-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• PubChem CID: 159031056
• Molecular Formula: C27H32F3N3O5S
• Molecular Weight: 567.63 g/mol
• Exact Mass: 567.20
• IUPAC Name: 8-[2-[4-[(3S)-3,4-dihydroxybutyl]-2-methylphenyl]ethylsulfonyl]-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• SMILES: Cc1cc(CC[C@H](O)CO)ccc1CCS(=O)(=O)N1CCC2(CC1)N=C(c1ccc(C(F)(F)F)cc1)NC2=O
• InChI: InChI=1S/C27H32F3N3O5S/c1-18-16-19(3-9-23(35)17-34)2-4-20(18)10-15-39(37,38)33-13-11-26(12-14-33)25(36)31-24(32-26)21-5-7-22(8-6-21)27(28,29)30/h2,4-8,16,23,34-35H,3,9-15,17H2,1H3,(H,31,32,36)/t23-/m0/s1
• InChIKey: VSRWYPVFWPGBBT-QHCPKHFHSA-N
• XLogP: 2.58
• TPSA: 119.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.63
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-[2-[4-[(3S)-3,4-dihydroxybutyl]-2-methylphenyl]ethylsulfonyl]-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The IUPAC name of 8-[2-[4-[(3S)-3,4-dihydroxybutyl]-2-methylphenyl]ethylsulfonyl]-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 159031056) is 8-[2-[4-[(3S)-3,4-dihydroxybutyl]-2-methylphenyl]ethylsulfonyl]-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

What is the SMILES notation for 8-[2-[4-[(3S)-3,4-dihydroxybutyl]-2-methylphenyl]ethylsulfonyl]-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The canonical SMILES for 8-[2-[4-[(3S)-3,4-dihydroxybutyl]-2-methylphenyl]ethylsulfonyl]-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is Cc1cc(CC[C@H](O)CO)ccc1CCS(=O)(=O)N1CCC2(CC1)N=C(c1ccc(C(F)(F)F)cc1)NC2=O.

What is the InChIKey of 8-[2-[4-[(3S)-3,4-dihydroxybutyl]-2-methylphenyl]ethylsulfonyl]-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The InChIKey is VSRWYPVFWPGBBT-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H32F3N3O5S/c1-18-16-19(3-9-23(35)17-34)2-4-20(18)10-15-39(37,38)33-13-11-26(12-14-33)25(36)31-24(32-26)21-5-7-22(8-6-21)27(28,29)30/h2,4-8,16,23,34-35H,3,9-15,17H2,1H3,(H,31,32,36)/t23-/m0/s1.

What are the key properties of 8-[2-[4-[(3S)-3,4-dihydroxybutyl]-2-methylphenyl]ethylsulfonyl]-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

8-[2-[4-[(3S)-3,4-dihydroxybutyl]-2-methylphenyl]ethylsulfonyl]-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 567.63 g/mol, XLogP of 2.58, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-[4-[(3S)-3,4-dihydroxybutyl]-2-methylphenyl]ethylsulfonyl]-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 159031056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).