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

C31H38F2N4O7S — CID 163854002

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

2-[3,4-bis(fluoromethoxy)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 163854002) has the molecular formula C31H38F2N4O7S and a molecular weight of 648.73 g/mol. Its IUPAC name is 2-[3,4-bis(fluoromethoxy)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-[3,4-bis(fluoromethoxy)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: 163854002
• Molecular Formula: C31H38F2N4O7S
• Molecular Weight: 648.73 g/mol
• Exact Mass: 648.24
• IUPAC Name: 2-[3,4-bis(fluoromethoxy)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(OCF)c(OCF)c1)NC2=O
• InChI: InChI=1S/C31H38F2N4O7S/c1-20-15-23(29(39)36-10-5-24(38)6-11-36)16-21(2)25(20)7-14-45(41,42)37-12-8-31(9-13-37)30(40)34-28(35-31)22-3-4-26(43-18-32)27(17-22)44-19-33/h3-4,15-17,24,38H,5-14,18-19H2,1-2H3,(H,34,35,40)
• InChIKey: OWTLVELBXZJQHG-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 137.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.73
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-bis(fluoromethoxy)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-[3,4-bis(fluoromethoxy)phenyl]-8-[2-[4-(4-hydroxypiperidine-1-carbonyl)-2,6-dimethylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 163854002) is 2-[3,4-bis(fluoromethoxy)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-[3,4-bis(fluoromethoxy)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-[3,4-bis(fluoromethoxy)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(OCF)c(OCF)c1)NC2=O.

What is the InChIKey of 2-[3,4-bis(fluoromethoxy)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 OWTLVELBXZJQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F2N4O7S/c1-20-15-23(29(39)36-10-5-24(38)6-11-36)16-21(2)25(20)7-14-45(41,42)37-12-8-31(9-13-37)30(40)34-28(35-31)22-3-4-26(43-18-32)27(17-22)44-19-33/h3-4,15-17,24,38H,5-14,18-19H2,1-2H3,(H,34,35,40).

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

2-[3,4-bis(fluoromethoxy)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 648.73 g/mol, XLogP of 2.80, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,4-bis(fluoromethoxy)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 163854002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).