1-N-[2-(dimethylamino)ethyl]-2-N-hydroxy-3-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylbenzene-1,2-dicarboxamide

C24H29F3N4O6S — CID 20613481

About 1-N-[2-(dimethylamino)ethyl]-2-N-hydroxy-3-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylbenzene-1,2-dicarboxamide

1-N-[2-(dimethylamino)ethyl]-2-N-hydroxy-3-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylbenzene-1,2-dicarboxamide (PubChem CID 20613481) has the molecular formula C24H29F3N4O6S and a molecular weight of 558.58 g/mol. Its IUPAC name is 1-N-[2-(dimethylamino)ethyl]-2-N-hydroxy-3-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylbenzene-1,2-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[2-(dimethylamino)ethyl]-2-N-hydroxy-3-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylbenzene-1,2-dicarboxamide
• PubChem CID: 20613481
• Molecular Formula: C24H29F3N4O6S
• Molecular Weight: 558.58 g/mol
• Exact Mass: 558.18
• IUPAC Name: 1-N-[2-(dimethylamino)ethyl]-2-N-hydroxy-3-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylbenzene-1,2-dicarboxamide
• SMILES: CN(C)CCNC(=O)c1cccc(S(=O)(=O)N2CCC(Oc3ccc(C(F)(F)F)cc3)CC2)c1C(=O)NO
• InChI: InChI=1S/C24H29F3N4O6S/c1-30(2)15-12-28-22(32)19-4-3-5-20(21(19)23(33)29-34)38(35,36)31-13-10-18(11-14-31)37-17-8-6-16(7-9-17)24(25,26)27/h3-9,18,34H,10-15H2,1-2H3,(H,28,32)(H,29,33)
• InChIKey: XIXDLMWHOAINLW-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 128.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.58
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(dimethylamino)ethyl]-2-N-hydroxy-3-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylbenzene-1,2-dicarboxamide?

The IUPAC name of 1-N-[2-(dimethylamino)ethyl]-2-N-hydroxy-3-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylbenzene-1,2-dicarboxamide (CID 20613481) is 1-N-[2-(dimethylamino)ethyl]-2-N-hydroxy-3-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylbenzene-1,2-dicarboxamide.

What is the SMILES notation for 1-N-[2-(dimethylamino)ethyl]-2-N-hydroxy-3-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylbenzene-1,2-dicarboxamide?

The canonical SMILES for 1-N-[2-(dimethylamino)ethyl]-2-N-hydroxy-3-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylbenzene-1,2-dicarboxamide is CN(C)CCNC(=O)c1cccc(S(=O)(=O)N2CCC(Oc3ccc(C(F)(F)F)cc3)CC2)c1C(=O)NO.

What is the InChIKey of 1-N-[2-(dimethylamino)ethyl]-2-N-hydroxy-3-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylbenzene-1,2-dicarboxamide?

The InChIKey is XIXDLMWHOAINLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N4O6S/c1-30(2)15-12-28-22(32)19-4-3-5-20(21(19)23(33)29-34)38(35,36)31-13-10-18(11-14-31)37-17-8-6-16(7-9-17)24(25,26)27/h3-9,18,34H,10-15H2,1-2H3,(H,28,32)(H,29,33).

What are the key properties of 1-N-[2-(dimethylamino)ethyl]-2-N-hydroxy-3-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylbenzene-1,2-dicarboxamide?

1-N-[2-(dimethylamino)ethyl]-2-N-hydroxy-3-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylbenzene-1,2-dicarboxamide has a molecular weight of 558.58 g/mol, XLogP of 2.35, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[2-(dimethylamino)ethyl]-2-N-hydroxy-3-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylbenzene-1,2-dicarboxamide is sourced from PubChem (CID 20613481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).