N-hydroxy-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonylmethyl]non-3-ynamide

C21H29F3N4O4S — CID 87345817

About N-hydroxy-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonylmethyl]non-3-ynamide

N-hydroxy-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonylmethyl]non-3-ynamide (PubChem CID 87345817) has the molecular formula C21H29F3N4O4S and a molecular weight of 490.55 g/mol. Its IUPAC name is N-hydroxy-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonylmethyl]non-3-ynamide.

Molecular Properties

• Compound Name: N-hydroxy-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonylmethyl]non-3-ynamide
• PubChem CID: 87345817
• Molecular Formula: C21H29F3N4O4S
• Molecular Weight: 490.55 g/mol
• Exact Mass: 490.19
• IUPAC Name: N-hydroxy-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonylmethyl]non-3-ynamide
• SMILES: CCCCCC#CC(CS(=O)(=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1)C(=O)NO
• InChI: InChI=1S/C21H29F3N4O4S/c1-2-3-4-5-6-8-17(20(29)26-30)16-33(31,32)28-12-7-11-27(13-14-28)19-10-9-18(15-25-19)21(22,23)24/h9-10,15,17,30H,2-5,7,11-14,16H2,1H3,(H,26,29)
• InChIKey: PNJNOJMQPZLSPR-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 102.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.55
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonylmethyl]non-3-ynamide?

The IUPAC name of N-hydroxy-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonylmethyl]non-3-ynamide (CID 87345817) is N-hydroxy-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonylmethyl]non-3-ynamide.

What is the SMILES notation for N-hydroxy-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonylmethyl]non-3-ynamide?

The canonical SMILES for N-hydroxy-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonylmethyl]non-3-ynamide is CCCCCC#CC(CS(=O)(=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1)C(=O)NO.

What is the InChIKey of N-hydroxy-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonylmethyl]non-3-ynamide?

The InChIKey is PNJNOJMQPZLSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N4O4S/c1-2-3-4-5-6-8-17(20(29)26-30)16-33(31,32)28-12-7-11-27(13-14-28)19-10-9-18(15-25-19)21(22,23)24/h9-10,15,17,30H,2-5,7,11-14,16H2,1H3,(H,26,29).

What are the key properties of N-hydroxy-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonylmethyl]non-3-ynamide?

N-hydroxy-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonylmethyl]non-3-ynamide has a molecular weight of 490.55 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-hydroxy-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonylmethyl]non-3-ynamide is sourced from PubChem (CID 87345817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).