[3-[1-(2-cyclohexylacetyl)piperidin-4-yl]-7-(4-methylsulfonylphenyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl] 2,2,2-trifluoroacetate

C30H35F3N2O6S — CID 69016225

About [3-[1-(2-cyclohexylacetyl)piperidin-4-yl]-7-(4-methylsulfonylphenyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl] 2,2,2-trifluoroacetate

[3-[1-(2-cyclohexylacetyl)piperidin-4-yl]-7-(4-methylsulfonylphenyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl] 2,2,2-trifluoroacetate (PubChem CID 69016225) has the molecular formula C30H35F3N2O6S and a molecular weight of 608.68 g/mol. Its IUPAC name is [3-[1-(2-cyclohexylacetyl)piperidin-4-yl]-7-(4-methylsulfonylphenyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [3-[1-(2-cyclohexylacetyl)piperidin-4-yl]-7-(4-methylsulfonylphenyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl] 2,2,2-trifluoroacetate
• PubChem CID: 69016225
• Molecular Formula: C30H35F3N2O6S
• Molecular Weight: 608.68 g/mol
• Exact Mass: 608.22
• IUPAC Name: [3-[1-(2-cyclohexylacetyl)piperidin-4-yl]-7-(4-methylsulfonylphenyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl] 2,2,2-trifluoroacetate
• SMILES: CS(=O)(=O)c1ccc(-c2ccc3c(c2)OC(OC(=O)C(F)(F)F)C(C2CCN(C(=O)CC4CCCCC4)CC2)N3)cc1
• InChI: InChI=1S/C30H35F3N2O6S/c1-42(38,39)23-10-7-20(8-11-23)22-9-12-24-25(18-22)40-28(41-29(37)30(31,32)33)27(34-24)21-13-15-35(16-14-21)26(36)17-19-5-3-2-4-6-19/h7-12,18-19,21,27-28,34H,2-6,13-17H2,1H3
• InChIKey: SIMPDFOFWHGHJN-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.68
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-[1-(2-cyclohexylacetyl)piperidin-4-yl]-7-(4-methylsulfonylphenyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [3-[1-(2-cyclohexylacetyl)piperidin-4-yl]-7-(4-methylsulfonylphenyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl] 2,2,2-trifluoroacetate (CID 69016225) is [3-[1-(2-cyclohexylacetyl)piperidin-4-yl]-7-(4-methylsulfonylphenyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [3-[1-(2-cyclohexylacetyl)piperidin-4-yl]-7-(4-methylsulfonylphenyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl] 2,2,2-trifluoroacetate?

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

What is the InChIKey of [3-[1-(2-cyclohexylacetyl)piperidin-4-yl]-7-(4-methylsulfonylphenyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl] 2,2,2-trifluoroacetate?

The InChIKey is SIMPDFOFWHGHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N2O6S/c1-42(38,39)23-10-7-20(8-11-23)22-9-12-24-25(18-22)40-28(41-29(37)30(31,32)33)27(34-24)21-13-15-35(16-14-21)26(36)17-19-5-3-2-4-6-19/h7-12,18-19,21,27-28,34H,2-6,13-17H2,1H3.

What are the key properties of [3-[1-(2-cyclohexylacetyl)piperidin-4-yl]-7-(4-methylsulfonylphenyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl] 2,2,2-trifluoroacetate?

[3-[1-(2-cyclohexylacetyl)piperidin-4-yl]-7-(4-methylsulfonylphenyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 608.68 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[1-(2-cyclohexylacetyl)piperidin-4-yl]-7-(4-methylsulfonylphenyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 69016225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).