4,4-difluoro-N-hydroxy-2,3-dimethyl-2-[3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propylamino]butanamide

C28H35F2N3O3 — CID 144791691

About 4,4-difluoro-N-hydroxy-2,3-dimethyl-2-[3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propylamino]butanamide

4,4-difluoro-N-hydroxy-2,3-dimethyl-2-[3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propylamino]butanamide (PubChem CID 144791691) has the molecular formula C28H35F2N3O3 and a molecular weight of 499.60 g/mol. Its IUPAC name is 4,4-difluoro-N-hydroxy-2,3-dimethyl-2-[3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propylamino]butanamide.

Molecular Properties

• Compound Name: 4,4-difluoro-N-hydroxy-2,3-dimethyl-2-[3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propylamino]butanamide
• PubChem CID: 144791691
• Molecular Formula: C28H35F2N3O3
• Molecular Weight: 499.60 g/mol
• Exact Mass: 499.26
• IUPAC Name: 4,4-difluoro-N-hydroxy-2,3-dimethyl-2-[3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propylamino]butanamide
• SMILES: CC(C(F)F)C(C)(NCCCc1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)C(=O)NO
• InChI: InChI=1S/C28H35F2N3O3/c1-21(26(29)30)28(2,27(34)32-35)31-15-3-4-22-5-7-23(8-6-22)9-10-24-11-13-25(14-12-24)20-33-16-18-36-19-17-33/h5-8,11-14,21,26,31,35H,3-4,15-20H2,1-2H3,(H,32,34)
• InChIKey: DSPJEYFAUCFEAI-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 73.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.60
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-N-hydroxy-2,3-dimethyl-2-[3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propylamino]butanamide?

The IUPAC name of 4,4-difluoro-N-hydroxy-2,3-dimethyl-2-[3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propylamino]butanamide (CID 144791691) is 4,4-difluoro-N-hydroxy-2,3-dimethyl-2-[3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propylamino]butanamide.

What is the SMILES notation for 4,4-difluoro-N-hydroxy-2,3-dimethyl-2-[3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propylamino]butanamide?

The canonical SMILES for 4,4-difluoro-N-hydroxy-2,3-dimethyl-2-[3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propylamino]butanamide is CC(C(F)F)C(C)(NCCCc1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)C(=O)NO.

What is the InChIKey of 4,4-difluoro-N-hydroxy-2,3-dimethyl-2-[3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propylamino]butanamide?

The InChIKey is DSPJEYFAUCFEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F2N3O3/c1-21(26(29)30)28(2,27(34)32-35)31-15-3-4-22-5-7-23(8-6-22)9-10-24-11-13-25(14-12-24)20-33-16-18-36-19-17-33/h5-8,11-14,21,26,31,35H,3-4,15-20H2,1-2H3,(H,32,34).

What are the key properties of 4,4-difluoro-N-hydroxy-2,3-dimethyl-2-[3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propylamino]butanamide?

4,4-difluoro-N-hydroxy-2,3-dimethyl-2-[3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propylamino]butanamide has a molecular weight of 499.60 g/mol, XLogP of 3.61, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4-difluoro-N-hydroxy-2,3-dimethyl-2-[3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propylamino]butanamide is sourced from PubChem (CID 144791691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).