2-cyclohexyl-1-[4-[7-(4-methylsulfonylphenyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid

C30H37F3N2O6S — CID 69016224

About 2-cyclohexyl-1-[4-[7-(4-methylsulfonylphenyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid

2-cyclohexyl-1-[4-[7-(4-methylsulfonylphenyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 69016224) has the molecular formula C30H37F3N2O6S and a molecular weight of 610.70 g/mol. Its IUPAC name is 2-cyclohexyl-1-[4-[7-(4-methylsulfonylphenyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-cyclohexyl-1-[4-[7-(4-methylsulfonylphenyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
• PubChem CID: 69016224
• Molecular Formula: C30H37F3N2O6S
• Molecular Weight: 610.70 g/mol
• Exact Mass: 610.23
• IUPAC Name: 2-cyclohexyl-1-[4-[7-(4-methylsulfonylphenyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
• SMILES: CS(=O)(=O)c1ccc(-c2ccc3c(c2)OCC(C2CCN(C(=O)CC4CCCCC4)CC2)N3)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H36N2O4S.C2HF3O2/c1-35(32,33)24-10-7-21(8-11-24)23-9-12-25-27(18-23)34-19-26(29-25)22-13-15-30(16-14-22)28(31)17-20-5-3-2-4-6-20;3-2(4,5)1(6)7/h7-12,18,20,22,26,29H,2-6,13-17,19H2,1H3;(H,6,7)
• InChIKey: JBBLUQPJBJQFQJ-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 113.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.70
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-1-[4-[7-(4-methylsulfonylphenyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-cyclohexyl-1-[4-[7-(4-methylsulfonylphenyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid (CID 69016224) is 2-cyclohexyl-1-[4-[7-(4-methylsulfonylphenyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-cyclohexyl-1-[4-[7-(4-methylsulfonylphenyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-cyclohexyl-1-[4-[7-(4-methylsulfonylphenyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid is CS(=O)(=O)c1ccc(-c2ccc3c(c2)OCC(C2CCN(C(=O)CC4CCCCC4)CC2)N3)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-cyclohexyl-1-[4-[7-(4-methylsulfonylphenyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?

The InChIKey is JBBLUQPJBJQFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O4S.C2HF3O2/c1-35(32,33)24-10-7-21(8-11-24)23-9-12-25-27(18-23)34-19-26(29-25)22-13-15-30(16-14-22)28(31)17-20-5-3-2-4-6-20;3-2(4,5)1(6)7/h7-12,18,20,22,26,29H,2-6,13-17,19H2,1H3;(H,6,7).

What are the key properties of 2-cyclohexyl-1-[4-[7-(4-methylsulfonylphenyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?

2-cyclohexyl-1-[4-[7-(4-methylsulfonylphenyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 610.70 g/mol, XLogP of 5.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexyl-1-[4-[7-(4-methylsulfonylphenyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69016224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).