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

C27H27F3N4O5 — CID 87199781

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

N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-[[2-(trifluoromethyl)phenyl]methylamino]acetyl]amino]phenyl]benzamide (PubChem CID 87199781) has the molecular formula C27H27F3N4O5 and a molecular weight of 544.53 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-[[2-(trifluoromethyl)phenyl]methylamino]acetyl]amino]phenyl]benzamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-[[2-(trifluoromethyl)phenyl]methylamino]acetyl]amino]phenyl]benzamide
• PubChem CID: 87199781
• Molecular Formula: C27H27F3N4O5
• Molecular Weight: 544.53 g/mol
• Exact Mass: 544.19
• IUPAC Name: N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-[[2-(trifluoromethyl)phenyl]methylamino]acetyl]amino]phenyl]benzamide
• SMILES: C[C@@H](O)[C@H](NC(=O)c1ccc(-c2ccc(NC(=O)CNCc3ccccc3C(F)(F)F)cc2)cc1)C(=O)NO
• InChI: InChI=1S/C27H27F3N4O5/c1-16(35)24(26(38)34-39)33-25(37)19-8-6-17(7-9-19)18-10-12-21(13-11-18)32-23(36)15-31-14-20-4-2-3-5-22(20)27(28,29)30/h2-13,16,24,31,35,39H,14-15H2,1H3,(H,32,36)(H,33,37)(H,34,38)/t16-,24+/m1/s1
• InChIKey: HOMZEMGUYONPLG-GYCJOSAFSA-N
• XLogP: 3.09
• TPSA: 139.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.53
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	6
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-[[2-(trifluoromethyl)phenyl]methylamino]acetyl]amino]phenyl]benzamide?

The IUPAC name of N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-[[2-(trifluoromethyl)phenyl]methylamino]acetyl]amino]phenyl]benzamide (CID 87199781) is N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-[[2-(trifluoromethyl)phenyl]methylamino]acetyl]amino]phenyl]benzamide.

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

The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-[[2-(trifluoromethyl)phenyl]methylamino]acetyl]amino]phenyl]benzamide is C[C@@H](O)[C@H](NC(=O)c1ccc(-c2ccc(NC(=O)CNCc3ccccc3C(F)(F)F)cc2)cc1)C(=O)NO.

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

The InChIKey is HOMZEMGUYONPLG-GYCJOSAFSA-N. The full InChI is InChI=1S/C27H27F3N4O5/c1-16(35)24(26(38)34-39)33-25(37)19-8-6-17(7-9-19)18-10-12-21(13-11-18)32-23(36)15-31-14-20-4-2-3-5-22(20)27(28,29)30/h2-13,16,24,31,35,39H,14-15H2,1H3,(H,32,36)(H,33,37)(H,34,38)/t16-,24+/m1/s1.

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

N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-[[2-(trifluoromethyl)phenyl]methylamino]acetyl]amino]phenyl]benzamide has a molecular weight of 544.53 g/mol, XLogP of 3.09, 10 rotatable bonds, 6 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-[[2-(trifluoromethyl)phenyl]methylamino]acetyl]amino]phenyl]benzamide is sourced from PubChem (CID 87199781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).