4-[4-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride

C20H28ClF4N3O6S — CID 162313353

About 4-[4-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride

4-[4-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride (PubChem CID 162313353) has the molecular formula C20H28ClF4N3O6S and a molecular weight of 549.97 g/mol. Its IUPAC name is 4-[4-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 4-[4-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride
• PubChem CID: 162313353
• Molecular Formula: C20H28ClF4N3O6S
• Molecular Weight: 549.97 g/mol
• Exact Mass: 549.13
• IUPAC Name: 4-[4-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride
• SMILES: Cl.O=C(NO)C1(S(=O)(=O)N2CCN(c3ccc(OCCCC(F)(F)F)cc3F)CC2)CCOCC1
• InChI: InChI=1S/C20H27F4N3O6S.ClH/c21-16-14-15(33-11-1-4-20(22,23)24)2-3-17(16)26-7-9-27(10-8-26)34(30,31)19(18(28)25-29)5-12-32-13-6-19;/h2-3,14,29H,1,4-13H2,(H,25,28);1H
• InChIKey: XGXSEAKLUWVBPQ-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.97
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-[4-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride?

The IUPAC name of 4-[4-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride (CID 162313353) is 4-[4-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride.

What is the SMILES notation for 4-[4-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride?

The canonical SMILES for 4-[4-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride is Cl.O=C(NO)C1(S(=O)(=O)N2CCN(c3ccc(OCCCC(F)(F)F)cc3F)CC2)CCOCC1.

What is the InChIKey of 4-[4-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride?

The InChIKey is XGXSEAKLUWVBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F4N3O6S.ClH/c21-16-14-15(33-11-1-4-20(22,23)24)2-3-17(16)26-7-9-27(10-8-26)34(30,31)19(18(28)25-29)5-12-32-13-6-19;/h2-3,14,29H,1,4-13H2,(H,25,28);1H.

What are the key properties of 4-[4-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride?

4-[4-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride has a molecular weight of 549.97 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride is sourced from PubChem (CID 162313353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).