N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-[4-(trifluoromethyl)piperidin-1-yl]acetyl]amino]phenyl]benzamide

C25H29F3N4O5 — CID 87199573

About N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-[4-(trifluoromethyl)piperidin-1-yl]acetyl]amino]phenyl]benzamide

N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-[4-(trifluoromethyl)piperidin-1-yl]acetyl]amino]phenyl]benzamide (PubChem CID 87199573) has the molecular formula C25H29F3N4O5 and a molecular weight of 522.52 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-[4-(trifluoromethyl)piperidin-1-yl]acetyl]amino]phenyl]benzamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-[4-(trifluoromethyl)piperidin-1-yl]acetyl]amino]phenyl]benzamide
• PubChem CID: 87199573
• Molecular Formula: C25H29F3N4O5
• Molecular Weight: 522.52 g/mol
• Exact Mass: 522.21
• IUPAC Name: N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-[4-(trifluoromethyl)piperidin-1-yl]acetyl]amino]phenyl]benzamide
• SMILES: C[C@@H](O)[C@H](NC(=O)c1ccc(-c2ccc(NC(=O)CN3CCC(C(F)(F)F)CC3)cc2)cc1)C(=O)NO
• InChI: InChI=1S/C25H29F3N4O5/c1-15(33)22(24(36)31-37)30-23(35)18-4-2-16(3-5-18)17-6-8-20(9-7-17)29-21(34)14-32-12-10-19(11-13-32)25(26,27)28/h2-9,15,19,22,33,37H,10-14H2,1H3,(H,29,34)(H,30,35)(H,31,36)/t15-,22+/m1/s1
• InChIKey: ZJOSUOZDOKIRDR-QRQCRPRQSA-N
• XLogP: 2.55
• TPSA: 131.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.52
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

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-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-[4-(trifluoromethyl)piperidin-1-yl]acetyl]amino]phenyl]benzamide?

The IUPAC name of N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-[4-(trifluoromethyl)piperidin-1-yl]acetyl]amino]phenyl]benzamide (CID 87199573) is N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-[4-(trifluoromethyl)piperidin-1-yl]acetyl]amino]phenyl]benzamide.

What is the SMILES notation for N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-[4-(trifluoromethyl)piperidin-1-yl]acetyl]amino]phenyl]benzamide?

The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-[4-(trifluoromethyl)piperidin-1-yl]acetyl]amino]phenyl]benzamide is C[C@@H](O)[C@H](NC(=O)c1ccc(-c2ccc(NC(=O)CN3CCC(C(F)(F)F)CC3)cc2)cc1)C(=O)NO.

What is the InChIKey of N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-[4-(trifluoromethyl)piperidin-1-yl]acetyl]amino]phenyl]benzamide?

The InChIKey is ZJOSUOZDOKIRDR-QRQCRPRQSA-N. The full InChI is InChI=1S/C25H29F3N4O5/c1-15(33)22(24(36)31-37)30-23(35)18-4-2-16(3-5-18)17-6-8-20(9-7-17)29-21(34)14-32-12-10-19(11-13-32)25(26,27)28/h2-9,15,19,22,33,37H,10-14H2,1H3,(H,29,34)(H,30,35)(H,31,36)/t15-,22+/m1/s1.

What are the key properties of N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-[4-(trifluoromethyl)piperidin-1-yl]acetyl]amino]phenyl]benzamide?

N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-[4-(trifluoromethyl)piperidin-1-yl]acetyl]amino]phenyl]benzamide has a molecular weight of 522.52 g/mol, XLogP of 2.55, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-[4-(trifluoromethyl)piperidin-1-yl]acetyl]amino]phenyl]benzamide is sourced from PubChem (CID 87199573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).