N-hydroxy-4-[[5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide

C28H27F3N4O2 — CID 122584731

About N-hydroxy-4-[[5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide

N-hydroxy-4-[[5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide (PubChem CID 122584731) has the molecular formula C28H27F3N4O2 and a molecular weight of 508.54 g/mol. Its IUPAC name is N-hydroxy-4-[[5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide.

Molecular Properties

• Compound Name: N-hydroxy-4-[[5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide
• PubChem CID: 122584731
• Molecular Formula: C28H27F3N4O2
• Molecular Weight: 508.54 g/mol
• Exact Mass: 508.21
• IUPAC Name: N-hydroxy-4-[[5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide
• SMILES: O=C(NO)c1ccc(Cn2ccc3cc(C4CCN(Cc5cccc(C(F)(F)F)c5)CC4)cnc32)cc1
• InChI: InChI=1S/C28H27F3N4O2/c29-28(30,31)25-3-1-2-20(14-25)17-34-11-8-21(9-12-34)24-15-23-10-13-35(26(23)32-16-24)18-19-4-6-22(7-5-19)27(36)33-37/h1-7,10,13-16,21,37H,8-9,11-12,17-18H2,(H,33,36)
• InChIKey: IFUUVMXHHGTNHB-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 70.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.54
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-4-[[5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide?

The IUPAC name of N-hydroxy-4-[[5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide (CID 122584731) is N-hydroxy-4-[[5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide.

What is the SMILES notation for N-hydroxy-4-[[5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide?

The canonical SMILES for N-hydroxy-4-[[5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide is O=C(NO)c1ccc(Cn2ccc3cc(C4CCN(Cc5cccc(C(F)(F)F)c5)CC4)cnc32)cc1.

What is the InChIKey of N-hydroxy-4-[[5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide?

The InChIKey is IFUUVMXHHGTNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O2/c29-28(30,31)25-3-1-2-20(14-25)17-34-11-8-21(9-12-34)24-15-23-10-13-35(26(23)32-16-24)18-19-4-6-22(7-5-19)27(36)33-37/h1-7,10,13-16,21,37H,8-9,11-12,17-18H2,(H,33,36).

What are the key properties of N-hydroxy-4-[[5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide?

N-hydroxy-4-[[5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide has a molecular weight of 508.54 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-hydroxy-4-[[5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide is sourced from PubChem (CID 122584731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).