N-hydroxy-2,3-dimethoxy-6-[4-[4-[3-(trifluoromethyl)phenyl]phenoxy]piperidin-1-yl]sulfinylbenzamide

C27H27F3N2O6S — CID 142028150

About N-hydroxy-2,3-dimethoxy-6-[4-[4-[3-(trifluoromethyl)phenyl]phenoxy]piperidin-1-yl]sulfinylbenzamide

N-hydroxy-2,3-dimethoxy-6-[4-[4-[3-(trifluoromethyl)phenyl]phenoxy]piperidin-1-yl]sulfinylbenzamide (PubChem CID 142028150) has the molecular formula C27H27F3N2O6S and a molecular weight of 564.58 g/mol. Its IUPAC name is N-hydroxy-2,3-dimethoxy-6-[4-[4-[3-(trifluoromethyl)phenyl]phenoxy]piperidin-1-yl]sulfinylbenzamide.

Molecular Properties

• Compound Name: N-hydroxy-2,3-dimethoxy-6-[4-[4-[3-(trifluoromethyl)phenyl]phenoxy]piperidin-1-yl]sulfinylbenzamide
• PubChem CID: 142028150
• Molecular Formula: C27H27F3N2O6S
• Molecular Weight: 564.58 g/mol
• Exact Mass: 564.15
• IUPAC Name: N-hydroxy-2,3-dimethoxy-6-[4-[4-[3-(trifluoromethyl)phenyl]phenoxy]piperidin-1-yl]sulfinylbenzamide
• SMILES: COc1ccc(S(=O)N2CCC(Oc3ccc(-c4cccc(C(F)(F)F)c4)cc3)CC2)c(C(=O)NO)c1OC
• InChI: InChI=1S/C27H27F3N2O6S/c1-36-22-10-11-23(24(25(22)37-2)26(33)31-34)39(35)32-14-12-21(13-15-32)38-20-8-6-17(7-9-20)18-4-3-5-19(16-18)27(28,29)30/h3-11,16,21,34H,12-15H2,1-2H3,(H,31,33)
• InChIKey: OJAFIQBFGJEMMV-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.58
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 N-hydroxy-2,3-dimethoxy-6-[4-[4-[3-(trifluoromethyl)phenyl]phenoxy]piperidin-1-yl]sulfinylbenzamide?

The IUPAC name of N-hydroxy-2,3-dimethoxy-6-[4-[4-[3-(trifluoromethyl)phenyl]phenoxy]piperidin-1-yl]sulfinylbenzamide (CID 142028150) is N-hydroxy-2,3-dimethoxy-6-[4-[4-[3-(trifluoromethyl)phenyl]phenoxy]piperidin-1-yl]sulfinylbenzamide.

What is the SMILES notation for N-hydroxy-2,3-dimethoxy-6-[4-[4-[3-(trifluoromethyl)phenyl]phenoxy]piperidin-1-yl]sulfinylbenzamide?

The canonical SMILES for N-hydroxy-2,3-dimethoxy-6-[4-[4-[3-(trifluoromethyl)phenyl]phenoxy]piperidin-1-yl]sulfinylbenzamide is COc1ccc(S(=O)N2CCC(Oc3ccc(-c4cccc(C(F)(F)F)c4)cc3)CC2)c(C(=O)NO)c1OC.

What is the InChIKey of N-hydroxy-2,3-dimethoxy-6-[4-[4-[3-(trifluoromethyl)phenyl]phenoxy]piperidin-1-yl]sulfinylbenzamide?

The InChIKey is OJAFIQBFGJEMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N2O6S/c1-36-22-10-11-23(24(25(22)37-2)26(33)31-34)39(35)32-14-12-21(13-15-32)38-20-8-6-17(7-9-20)18-4-3-5-19(16-18)27(28,29)30/h3-11,16,21,34H,12-15H2,1-2H3,(H,31,33).

What are the key properties of N-hydroxy-2,3-dimethoxy-6-[4-[4-[3-(trifluoromethyl)phenyl]phenoxy]piperidin-1-yl]sulfinylbenzamide?

N-hydroxy-2,3-dimethoxy-6-[4-[4-[3-(trifluoromethyl)phenyl]phenoxy]piperidin-1-yl]sulfinylbenzamide has a molecular weight of 564.58 g/mol, XLogP of 5.07, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-hydroxy-2,3-dimethoxy-6-[4-[4-[3-(trifluoromethyl)phenyl]phenoxy]piperidin-1-yl]sulfinylbenzamide is sourced from PubChem (CID 142028150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).