6-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-2-(fluoromethyl)-3,5-dihydroimidazo[1,5-c]imidazol-7-one

C24H26ClFN4O5S — CID 66854188

About 6-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-2-(fluoromethyl)-3,5-dihydroimidazo[1,5-c]imidazol-7-one

6-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-2-(fluoromethyl)-3,5-dihydroimidazo[1,5-c]imidazol-7-one (PubChem CID 66854188) has the molecular formula C24H26ClFN4O5S and a molecular weight of 537.01 g/mol. Its IUPAC name is 6-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-2-(fluoromethyl)-3,5-dihydroimidazo[1,5-c]imidazol-7-one.

Molecular Properties

• Compound Name: 6-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-2-(fluoromethyl)-3,5-dihydroimidazo[1,5-c]imidazol-7-one
• PubChem CID: 66854188
• Molecular Formula: C24H26ClFN4O5S
• Molecular Weight: 537.01 g/mol
• Exact Mass: 536.13
• IUPAC Name: 6-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-2-(fluoromethyl)-3,5-dihydroimidazo[1,5-c]imidazol-7-one
• SMILES: O=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2CN3CN(CF)C=C3C2=O)CC1
• InChI: InChI=1S/C24H26ClFN4O5S/c25-18-3-1-17-10-20(4-2-16(17)9-18)36(34,35)12-22(31)24(33)28-7-5-19(6-8-28)30-15-29-14-27(13-26)11-21(29)23(30)32/h1-4,9-11,19,22,31H,5-8,12-15H2/t22-/m1/s1
• InChIKey: ZJJYKRCQOFNCTE-JOCHJYFZSA-N
• XLogP: 1.76
• TPSA: 101.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.01
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-2-(fluoromethyl)-3,5-dihydroimidazo[1,5-c]imidazol-7-one?

The IUPAC name of 6-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-2-(fluoromethyl)-3,5-dihydroimidazo[1,5-c]imidazol-7-one (CID 66854188) is 6-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-2-(fluoromethyl)-3,5-dihydroimidazo[1,5-c]imidazol-7-one.

What is the SMILES notation for 6-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-2-(fluoromethyl)-3,5-dihydroimidazo[1,5-c]imidazol-7-one?

The canonical SMILES for 6-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-2-(fluoromethyl)-3,5-dihydroimidazo[1,5-c]imidazol-7-one is O=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2CN3CN(CF)C=C3C2=O)CC1.

What is the InChIKey of 6-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-2-(fluoromethyl)-3,5-dihydroimidazo[1,5-c]imidazol-7-one?

The InChIKey is ZJJYKRCQOFNCTE-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H26ClFN4O5S/c25-18-3-1-17-10-20(4-2-16(17)9-18)36(34,35)12-22(31)24(33)28-7-5-19(6-8-28)30-15-29-14-27(13-26)11-21(29)23(30)32/h1-4,9-11,19,22,31H,5-8,12-15H2/t22-/m1/s1.

What are the key properties of 6-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-2-(fluoromethyl)-3,5-dihydroimidazo[1,5-c]imidazol-7-one?

6-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-2-(fluoromethyl)-3,5-dihydroimidazo[1,5-c]imidazol-7-one has a molecular weight of 537.01 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-2-(fluoromethyl)-3,5-dihydroimidazo[1,5-c]imidazol-7-one is sourced from PubChem (CID 66854188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).