1-[3-fluoro-4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]benzoyl]-N-[7-(hydroxyamino)-7-oxoheptyl]piperidine-3-carboxamide

C28H32F5N5O5 — CID 175485200

About 1-[3-fluoro-4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]benzoyl]-N-[7-(hydroxyamino)-7-oxoheptyl]piperidine-3-carboxamide

1-[3-fluoro-4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]benzoyl]-N-[7-(hydroxyamino)-7-oxoheptyl]piperidine-3-carboxamide (PubChem CID 175485200) has the molecular formula C28H32F5N5O5 and a molecular weight of 613.58 g/mol. Its IUPAC name is 1-[3-fluoro-4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]benzoyl]-N-[7-(hydroxyamino)-7-oxoheptyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[3-fluoro-4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]benzoyl]-N-[7-(hydroxyamino)-7-oxoheptyl]piperidine-3-carboxamide
• PubChem CID: 175485200
• Molecular Formula: C28H32F5N5O5
• Molecular Weight: 613.58 g/mol
• Exact Mass: 613.23
• IUPAC Name: 1-[3-fluoro-4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]benzoyl]-N-[7-(hydroxyamino)-7-oxoheptyl]piperidine-3-carboxamide
• SMILES: O=C(CCCCCCNC(=O)C1CCCN(C(=O)c2ccc(NC(=O)Nc3ccc(F)c(C(F)(F)F)c3)c(F)c2)C1)NO
• InChI: InChI=1S/C28H32F5N5O5/c29-21-10-9-19(15-20(21)28(31,32)33)35-27(42)36-23-11-8-17(14-22(23)30)26(41)38-13-5-6-18(16-38)25(40)34-12-4-2-1-3-7-24(39)37-43/h8-11,14-15,18,43H,1-7,12-13,16H2,(H,34,40)(H,37,39)(H2,35,36,42)
• InChIKey: GWFUXJMCLBAUOH-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 139.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.58
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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 1-[3-fluoro-4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]benzoyl]-N-[7-(hydroxyamino)-7-oxoheptyl]piperidine-3-carboxamide?

The IUPAC name of 1-[3-fluoro-4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]benzoyl]-N-[7-(hydroxyamino)-7-oxoheptyl]piperidine-3-carboxamide (CID 175485200) is 1-[3-fluoro-4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]benzoyl]-N-[7-(hydroxyamino)-7-oxoheptyl]piperidine-3-carboxamide.

What is the SMILES notation for 1-[3-fluoro-4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]benzoyl]-N-[7-(hydroxyamino)-7-oxoheptyl]piperidine-3-carboxamide?

The canonical SMILES for 1-[3-fluoro-4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]benzoyl]-N-[7-(hydroxyamino)-7-oxoheptyl]piperidine-3-carboxamide is O=C(CCCCCCNC(=O)C1CCCN(C(=O)c2ccc(NC(=O)Nc3ccc(F)c(C(F)(F)F)c3)c(F)c2)C1)NO.

What is the InChIKey of 1-[3-fluoro-4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]benzoyl]-N-[7-(hydroxyamino)-7-oxoheptyl]piperidine-3-carboxamide?

The InChIKey is GWFUXJMCLBAUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F5N5O5/c29-21-10-9-19(15-20(21)28(31,32)33)35-27(42)36-23-11-8-17(14-22(23)30)26(41)38-13-5-6-18(16-38)25(40)34-12-4-2-1-3-7-24(39)37-43/h8-11,14-15,18,43H,1-7,12-13,16H2,(H,34,40)(H,37,39)(H2,35,36,42).

What are the key properties of 1-[3-fluoro-4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]benzoyl]-N-[7-(hydroxyamino)-7-oxoheptyl]piperidine-3-carboxamide?

1-[3-fluoro-4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]benzoyl]-N-[7-(hydroxyamino)-7-oxoheptyl]piperidine-3-carboxamide has a molecular weight of 613.58 g/mol, XLogP of 5.05, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-fluoro-4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]benzoyl]-N-[7-(hydroxyamino)-7-oxoheptyl]piperidine-3-carboxamide is sourced from PubChem (CID 175485200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).