1-[(2-fluoro-4-methylsulfonylphenyl)methyl]-3-[1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1,3-diazinan-2-one

C23H25F5N4O3S — CID 71572230

About 1-[(2-fluoro-4-methylsulfonylphenyl)methyl]-3-[1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1,3-diazinan-2-one

1-[(2-fluoro-4-methylsulfonylphenyl)methyl]-3-[1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1,3-diazinan-2-one (PubChem CID 71572230) has the molecular formula C23H25F5N4O3S and a molecular weight of 532.54 g/mol. Its IUPAC name is 1-[(2-fluoro-4-methylsulfonylphenyl)methyl]-3-[1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1,3-diazinan-2-one.

Molecular Properties

• Compound Name: 1-[(2-fluoro-4-methylsulfonylphenyl)methyl]-3-[1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1,3-diazinan-2-one
• PubChem CID: 71572230
• Molecular Formula: C23H25F5N4O3S
• Molecular Weight: 532.54 g/mol
• Exact Mass: 532.16
• IUPAC Name: 1-[(2-fluoro-4-methylsulfonylphenyl)methyl]-3-[1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1,3-diazinan-2-one
• SMILES: CS(=O)(=O)c1ccc(CN2CCCN(C3CCN(c4ncc(C(F)(F)F)cc4F)CC3)C2=O)c(F)c1
• InChI: InChI=1S/C23H25F5N4O3S/c1-36(34,35)18-4-3-15(19(24)12-18)14-31-7-2-8-32(22(31)33)17-5-9-30(10-6-17)21-20(25)11-16(13-29-21)23(26,27)28/h3-4,11-13,17H,2,5-10,14H2,1H3
• InChIKey: URVQAUTUNKVEKU-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 73.82 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.54
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluoro-4-methylsulfonylphenyl)methyl]-3-[1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1,3-diazinan-2-one?

The IUPAC name of 1-[(2-fluoro-4-methylsulfonylphenyl)methyl]-3-[1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1,3-diazinan-2-one (CID 71572230) is 1-[(2-fluoro-4-methylsulfonylphenyl)methyl]-3-[1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1,3-diazinan-2-one.

What is the SMILES notation for 1-[(2-fluoro-4-methylsulfonylphenyl)methyl]-3-[1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1,3-diazinan-2-one?

The canonical SMILES for 1-[(2-fluoro-4-methylsulfonylphenyl)methyl]-3-[1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1,3-diazinan-2-one is CS(=O)(=O)c1ccc(CN2CCCN(C3CCN(c4ncc(C(F)(F)F)cc4F)CC3)C2=O)c(F)c1.

What is the InChIKey of 1-[(2-fluoro-4-methylsulfonylphenyl)methyl]-3-[1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1,3-diazinan-2-one?

The InChIKey is URVQAUTUNKVEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F5N4O3S/c1-36(34,35)18-4-3-15(19(24)12-18)14-31-7-2-8-32(22(31)33)17-5-9-30(10-6-17)21-20(25)11-16(13-29-21)23(26,27)28/h3-4,11-13,17H,2,5-10,14H2,1H3.

What are the key properties of 1-[(2-fluoro-4-methylsulfonylphenyl)methyl]-3-[1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1,3-diazinan-2-one?

1-[(2-fluoro-4-methylsulfonylphenyl)methyl]-3-[1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1,3-diazinan-2-one has a molecular weight of 532.54 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-fluoro-4-methylsulfonylphenyl)methyl]-3-[1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1,3-diazinan-2-one is sourced from PubChem (CID 71572230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).