1-N-[1-(4-fluorophenyl)ethyl]-3-N-[1-hydroxy-1-(4-oxopiperidin-2-yl)-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide

C32H37FN4O6S — CID 10326603

About 1-N-[1-(4-fluorophenyl)ethyl]-3-N-[1-hydroxy-1-(4-oxopiperidin-2-yl)-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide

1-N-[1-(4-fluorophenyl)ethyl]-3-N-[1-hydroxy-1-(4-oxopiperidin-2-yl)-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide (PubChem CID 10326603) has the molecular formula C32H37FN4O6S and a molecular weight of 624.74 g/mol. Its IUPAC name is 1-N-[1-(4-fluorophenyl)ethyl]-3-N-[1-hydroxy-1-(4-oxopiperidin-2-yl)-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[1-(4-fluorophenyl)ethyl]-3-N-[1-hydroxy-1-(4-oxopiperidin-2-yl)-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
• PubChem CID: 10326603
• Molecular Formula: C32H37FN4O6S
• Molecular Weight: 624.74 g/mol
• Exact Mass: 624.24
• IUPAC Name: 1-N-[1-(4-fluorophenyl)ethyl]-3-N-[1-hydroxy-1-(4-oxopiperidin-2-yl)-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
• SMILES: CC(NC(=O)c1cc(C(=O)NC(Cc2ccccc2)C(O)C2CC(=O)CCN2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
• InChI: InChI=1S/C32H37FN4O6S/c1-20(22-9-11-25(33)12-10-22)35-31(40)23-16-24(18-26(17-23)37(2)44(3,42)43)32(41)36-29(15-21-7-5-4-6-8-21)30(39)28-19-27(38)13-14-34-28/h4-12,16-18,20,28-30,34,39H,13-15,19H2,1-3H3,(H,35,40)(H,36,41)
• InChIKey: KLTGVUUBAXXOMA-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 144.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.74
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-N-[1-(4-fluorophenyl)ethyl]-3-N-[1-hydroxy-1-(4-oxopiperidin-2-yl)-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[1-(4-fluorophenyl)ethyl]-3-N-[1-hydroxy-1-(4-oxopiperidin-2-yl)-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide (CID 10326603) is 1-N-[1-(4-fluorophenyl)ethyl]-3-N-[1-hydroxy-1-(4-oxopiperidin-2-yl)-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[1-(4-fluorophenyl)ethyl]-3-N-[1-hydroxy-1-(4-oxopiperidin-2-yl)-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[1-(4-fluorophenyl)ethyl]-3-N-[1-hydroxy-1-(4-oxopiperidin-2-yl)-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide is CC(NC(=O)c1cc(C(=O)NC(Cc2ccccc2)C(O)C2CC(=O)CCN2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1.

What is the InChIKey of 1-N-[1-(4-fluorophenyl)ethyl]-3-N-[1-hydroxy-1-(4-oxopiperidin-2-yl)-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide?

The InChIKey is KLTGVUUBAXXOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN4O6S/c1-20(22-9-11-25(33)12-10-22)35-31(40)23-16-24(18-26(17-23)37(2)44(3,42)43)32(41)36-29(15-21-7-5-4-6-8-21)30(39)28-19-27(38)13-14-34-28/h4-12,16-18,20,28-30,34,39H,13-15,19H2,1-3H3,(H,35,40)(H,36,41).

What are the key properties of 1-N-[1-(4-fluorophenyl)ethyl]-3-N-[1-hydroxy-1-(4-oxopiperidin-2-yl)-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide?

1-N-[1-(4-fluorophenyl)ethyl]-3-N-[1-hydroxy-1-(4-oxopiperidin-2-yl)-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide has a molecular weight of 624.74 g/mol, XLogP of 2.74, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[1-(4-fluorophenyl)ethyl]-3-N-[1-hydroxy-1-(4-oxopiperidin-2-yl)-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide is sourced from PubChem (CID 10326603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).