2-[4-fluoro-3-(trifluoromethoxy)phenyl]-8-[2-[4-(4-hydroxypiperidine-1-carbonyl)-2,6-dimethylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C30H34F4N4O6S — CID 66817888

About 2-[4-fluoro-3-(trifluoromethoxy)phenyl]-8-[2-[4-(4-hydroxypiperidine-1-carbonyl)-2,6-dimethylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

2-[4-fluoro-3-(trifluoromethoxy)phenyl]-8-[2-[4-(4-hydroxypiperidine-1-carbonyl)-2,6-dimethylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 66817888) has the molecular formula C30H34F4N4O6S and a molecular weight of 654.68 g/mol. Its IUPAC name is 2-[4-fluoro-3-(trifluoromethoxy)phenyl]-8-[2-[4-(4-hydroxypiperidine-1-carbonyl)-2,6-dimethylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

• Compound Name: 2-[4-fluoro-3-(trifluoromethoxy)phenyl]-8-[2-[4-(4-hydroxypiperidine-1-carbonyl)-2,6-dimethylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• PubChem CID: 66817888
• Molecular Formula: C30H34F4N4O6S
• Molecular Weight: 654.68 g/mol
• Exact Mass: 654.21
• IUPAC Name: 2-[4-fluoro-3-(trifluoromethoxy)phenyl]-8-[2-[4-(4-hydroxypiperidine-1-carbonyl)-2,6-dimethylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• SMILES: Cc1cc(C(=O)N2CCC(O)CC2)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(c1ccc(F)c(OC(F)(F)F)c1)NC2=O
• InChI: InChI=1S/C30H34F4N4O6S/c1-18-15-21(27(40)37-10-5-22(39)6-11-37)16-19(2)23(18)7-14-45(42,43)38-12-8-29(9-13-38)28(41)35-26(36-29)20-3-4-24(31)25(17-20)44-30(32,33)34/h3-4,15-17,22,39H,5-14H2,1-2H3,(H,35,36,41)
• InChIKey: UUOPFOJHMFVYRT-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 128.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.68
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-3-(trifluoromethoxy)phenyl]-8-[2-[4-(4-hydroxypiperidine-1-carbonyl)-2,6-dimethylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The IUPAC name of 2-[4-fluoro-3-(trifluoromethoxy)phenyl]-8-[2-[4-(4-hydroxypiperidine-1-carbonyl)-2,6-dimethylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 66817888) is 2-[4-fluoro-3-(trifluoromethoxy)phenyl]-8-[2-[4-(4-hydroxypiperidine-1-carbonyl)-2,6-dimethylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

What is the SMILES notation for 2-[4-fluoro-3-(trifluoromethoxy)phenyl]-8-[2-[4-(4-hydroxypiperidine-1-carbonyl)-2,6-dimethylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The canonical SMILES for 2-[4-fluoro-3-(trifluoromethoxy)phenyl]-8-[2-[4-(4-hydroxypiperidine-1-carbonyl)-2,6-dimethylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is Cc1cc(C(=O)N2CCC(O)CC2)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(c1ccc(F)c(OC(F)(F)F)c1)NC2=O.

What is the InChIKey of 2-[4-fluoro-3-(trifluoromethoxy)phenyl]-8-[2-[4-(4-hydroxypiperidine-1-carbonyl)-2,6-dimethylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The InChIKey is UUOPFOJHMFVYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F4N4O6S/c1-18-15-21(27(40)37-10-5-22(39)6-11-37)16-19(2)23(18)7-14-45(42,43)38-12-8-29(9-13-38)28(41)35-26(36-29)20-3-4-24(31)25(17-20)44-30(32,33)34/h3-4,15-17,22,39H,5-14H2,1-2H3,(H,35,36,41).

What are the key properties of 2-[4-fluoro-3-(trifluoromethoxy)phenyl]-8-[2-[4-(4-hydroxypiperidine-1-carbonyl)-2,6-dimethylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

2-[4-fluoro-3-(trifluoromethoxy)phenyl]-8-[2-[4-(4-hydroxypiperidine-1-carbonyl)-2,6-dimethylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 654.68 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-fluoro-3-(trifluoromethoxy)phenyl]-8-[2-[4-(4-hydroxypiperidine-1-carbonyl)-2,6-dimethylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 66817888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).