8-[2-[5-fluoro-4-(4-hydroxypiperidine-1-carbonyl)-2-methylphenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C29H32F4N4O5S — CID 66815945

IUPAC8-[2-[5-fluoro-4-(4-hydroxypiperidine-1-carbonyl)-2-methylphenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCc1cc(C(=O)N2CCC(O)CC2)c(F)cc1CCS(=O)(=O)N1CCC2(CC1)N=C(c1cccc(C(F)(F)F)c1)NC2=O
InChIInChI=1S/C29H32F4N4O5S/c1-18-15-23(26(39)36-10-5-22(38)6-11-36)24(30)17-19(18)7-14-43(41,42)37-12-8-28(9-13-37)27(40)34-25(35-28)20-3-2-4-21(16-20)29(31,32)33/h2-4,15-17,22,38H,5-14H2,1H3,(H,34,35,40)
InChIKeyOYHBHISALZYSCX-UHFFFAOYSA-N
MW624.66 g/mol
LogP3.03
Rot. Bonds6

About 8-[2-[5-fluoro-4-(4-hydroxypiperidine-1-carbonyl)-2-methylphenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

8-[2-[5-fluoro-4-(4-hydroxypiperidine-1-carbonyl)-2-methylphenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 66815945) has the molecular formula C29H32F4N4O5S and a molecular weight of 624.66 g/mol. Its IUPAC name is 8-[2-[5-fluoro-4-(4-hydroxypiperidine-1-carbonyl)-2-methylphenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name8-[2-[5-fluoro-4-(4-hydroxypiperidine-1-carbonyl)-2-methylphenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID66815945
Molecular FormulaC29H32F4N4O5S
Molecular Weight624.66 g/mol
Exact Mass624.20
IUPAC Name8-[2-[5-fluoro-4-(4-hydroxypiperidine-1-carbonyl)-2-methylphenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCc1cc(C(=O)N2CCC(O)CC2)c(F)cc1CCS(=O)(=O)N1CCC2(CC1)N=C(c1cccc(C(F)(F)F)c1)NC2=O
InChIInChI=1S/C29H32F4N4O5S/c1-18-15-23(26(39)36-10-5-22(38)6-11-36)24(30)17-19(18)7-14-43(41,42)37-12-8-28(9-13-37)27(40)34-25(35-28)20-3-2-4-21(16-20)29(31,32)33/h2-4,15-17,22,38H,5-14H2,1H3,(H,34,35,40)
InChIKeyOYHBHISALZYSCX-UHFFFAOYSA-N
XLogP3.03
TPSA119.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.66
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 8-[2-[5-fluoro-4-(4-hydroxypiperidine-1-carbonyl)-2-methylphenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[2-[5-fluoro-4-(4-hydroxypiperidine-1-carbonyl)-2-methylphenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 8-[2-[5-fluoro-4-(4-hydroxypiperidine-1-carbonyl)-2-methylphenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 66815945) is 8-[2-[5-fluoro-4-(4-hydroxypiperidine-1-carbonyl)-2-methylphenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 8-[2-[5-fluoro-4-(4-hydroxypiperidine-1-carbonyl)-2-methylphenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 8-[2-[5-fluoro-4-(4-hydroxypiperidine-1-carbonyl)-2-methylphenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is Cc1cc(C(=O)N2CCC(O)CC2)c(F)cc1CCS(=O)(=O)N1CCC2(CC1)N=C(c1cccc(C(F)(F)F)c1)NC2=O.
What is the InChIKey of 8-[2-[5-fluoro-4-(4-hydroxypiperidine-1-carbonyl)-2-methylphenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is OYHBHISALZYSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F4N4O5S/c1-18-15-23(26(39)36-10-5-22(38)6-11-36)24(30)17-19(18)7-14-43(41,42)37-12-8-28(9-13-37)27(40)34-25(35-28)20-3-2-4-21(16-20)29(31,32)33/h2-4,15-17,22,38H,5-14H2,1H3,(H,34,35,40).
What are the key properties of 8-[2-[5-fluoro-4-(4-hydroxypiperidine-1-carbonyl)-2-methylphenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
8-[2-[5-fluoro-4-(4-hydroxypiperidine-1-carbonyl)-2-methylphenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 624.66 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[5-fluoro-4-(4-hydroxypiperidine-1-carbonyl)-2-methylphenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 66815945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).