(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)-2-phenylacetamide

C33H31FN6O3 — CID 98460675

About (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)-2-phenylacetamide

(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)-2-phenylacetamide (PubChem CID 98460675) has the molecular formula C33H31FN6O3 and a molecular weight of 578.65 g/mol. Its IUPAC name is (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)-2-phenylacetamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)-2-phenylacetamide
• PubChem CID: 98460675
• Molecular Formula: C33H31FN6O3
• Molecular Weight: 578.65 g/mol
• Exact Mass: 578.24
• IUPAC Name: (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)-2-phenylacetamide
• SMILES: O=C(Nc1ccc(N2CCOCC2)cc1)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21
• InChI: InChI=1S/C33H31FN6O3/c34-26-12-10-24(11-13-26)22-39(31(41)23-40-30-9-5-4-8-29(30)36-37-40)32(25-6-2-1-3-7-25)33(42)35-27-14-16-28(17-15-27)38-18-20-43-21-19-38/h1-17,32H,18-23H2,(H,35,42)/t32-/m0/s1
• InChIKey: GJSNLDGVGDRPQK-YTTGMZPUSA-N
• XLogP: 4.82
• TPSA: 92.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.65
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)-2-phenylacetamide?

The IUPAC name of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)-2-phenylacetamide (CID 98460675) is (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)-2-phenylacetamide.

What is the SMILES notation for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)-2-phenylacetamide?

The canonical SMILES for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)-2-phenylacetamide is O=C(Nc1ccc(N2CCOCC2)cc1)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21.

What is the InChIKey of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)-2-phenylacetamide?

The InChIKey is GJSNLDGVGDRPQK-YTTGMZPUSA-N. The full InChI is InChI=1S/C33H31FN6O3/c34-26-12-10-24(11-13-26)22-39(31(41)23-40-30-9-5-4-8-29(30)36-37-40)32(25-6-2-1-3-7-25)33(42)35-27-14-16-28(17-15-27)38-18-20-43-21-19-38/h1-17,32H,18-23H2,(H,35,42)/t32-/m0/s1.

What are the key properties of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)-2-phenylacetamide?

(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)-2-phenylacetamide has a molecular weight of 578.65 g/mol, XLogP of 4.82, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)-2-phenylacetamide is sourced from PubChem (CID 98460675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).