N-[9-hydroxy-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]non-3-yn-2-yl]formamide

C21H29F3N4O4S — CID 154188003

About N-[9-hydroxy-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]non-3-yn-2-yl]formamide

N-[9-hydroxy-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]non-3-yn-2-yl]formamide (PubChem CID 154188003) has the molecular formula C21H29F3N4O4S and a molecular weight of 490.55 g/mol. Its IUPAC name is N-[9-hydroxy-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]non-3-yn-2-yl]formamide.

Molecular Properties

• Compound Name: N-[9-hydroxy-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]non-3-yn-2-yl]formamide
• PubChem CID: 154188003
• Molecular Formula: C21H29F3N4O4S
• Molecular Weight: 490.55 g/mol
• Exact Mass: 490.19
• IUPAC Name: N-[9-hydroxy-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]non-3-yn-2-yl]formamide
• SMILES: O=CNC(C#CCCCCCO)CS(=O)(=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
• InChI: InChI=1S/C21H29F3N4O4S/c22-21(23,24)18-8-9-20(25-15-18)27-10-6-11-28(13-12-27)33(31,32)16-19(26-17-30)7-4-2-1-3-5-14-29/h8-9,15,17,19,29H,1-3,5-6,10-14,16H2,(H,26,30)
• InChIKey: CTCLQJUHMVTIAM-UHFFFAOYSA-N
• XLogP: 1.61
• TPSA: 102.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.55
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[9-hydroxy-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]non-3-yn-2-yl]formamide?

The IUPAC name of N-[9-hydroxy-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]non-3-yn-2-yl]formamide (CID 154188003) is N-[9-hydroxy-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]non-3-yn-2-yl]formamide.

What is the SMILES notation for N-[9-hydroxy-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]non-3-yn-2-yl]formamide?

The canonical SMILES for N-[9-hydroxy-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]non-3-yn-2-yl]formamide is O=CNC(C#CCCCCCO)CS(=O)(=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1.

What is the InChIKey of N-[9-hydroxy-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]non-3-yn-2-yl]formamide?

The InChIKey is CTCLQJUHMVTIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N4O4S/c22-21(23,24)18-8-9-20(25-15-18)27-10-6-11-28(13-12-27)33(31,32)16-19(26-17-30)7-4-2-1-3-5-14-29/h8-9,15,17,19,29H,1-3,5-6,10-14,16H2,(H,26,30).

What are the key properties of N-[9-hydroxy-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]non-3-yn-2-yl]formamide?

N-[9-hydroxy-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]non-3-yn-2-yl]formamide has a molecular weight of 490.55 g/mol, XLogP of 1.61, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-hydroxy-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]non-3-yn-2-yl]formamide is sourced from PubChem (CID 154188003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).