N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]acetyl]amino]phenyl]benzamide

C26H25F4N5O4 — CID 87310318

About N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]acetyl]amino]phenyl]benzamide

N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]acetyl]amino]phenyl]benzamide (PubChem CID 87310318) has the molecular formula C26H25F4N5O4 and a molecular weight of 547.51 g/mol. Its IUPAC name is N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]acetyl]amino]phenyl]benzamide.

Molecular Properties

• Compound Name: N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]acetyl]amino]phenyl]benzamide
• PubChem CID: 87310318
• Molecular Formula: C26H25F4N5O4
• Molecular Weight: 547.51 g/mol
• Exact Mass: 547.18
• IUPAC Name: N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]acetyl]amino]phenyl]benzamide
• SMILES: NC[C@H](NC(=O)c1ccc(-c2ccc(NC(=O)CNCc3ccc(F)cc3C(F)(F)F)cc2)cc1)C(=O)NO
• InChI: InChI=1S/C26H25F4N5O4/c27-19-8-5-18(21(11-19)26(28,29)30)13-32-14-23(36)33-20-9-6-16(7-10-20)15-1-3-17(4-2-15)24(37)34-22(12-31)25(38)35-39/h1-11,22,32,39H,12-14,31H2,(H,33,36)(H,34,37)(H,35,38)/t22-/m0/s1
• InChIKey: DUGGCVPWGBDDNF-QFIPXVFZSA-N
• XLogP: 2.80
• TPSA: 145.58 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	547.51
LogP ≤ 5	2.80
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)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]acetyl]amino]phenyl]benzamide?

The IUPAC name of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]acetyl]amino]phenyl]benzamide (CID 87310318) is N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]acetyl]amino]phenyl]benzamide.

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

The canonical SMILES for N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]acetyl]amino]phenyl]benzamide is NC[C@H](NC(=O)c1ccc(-c2ccc(NC(=O)CNCc3ccc(F)cc3C(F)(F)F)cc2)cc1)C(=O)NO.

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

The InChIKey is DUGGCVPWGBDDNF-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H25F4N5O4/c27-19-8-5-18(21(11-19)26(28,29)30)13-32-14-23(36)33-20-9-6-16(7-10-20)15-1-3-17(4-2-15)24(37)34-22(12-31)25(38)35-39/h1-11,22,32,39H,12-14,31H2,(H,33,36)(H,34,37)(H,35,38)/t22-/m0/s1.

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

N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]acetyl]amino]phenyl]benzamide has a molecular weight of 547.51 g/mol, XLogP of 2.80, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]acetyl]amino]phenyl]benzamide is sourced from PubChem (CID 87310318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).