N-[[4-(dimethylamino)phenyl]methyl]-4,4-difluoro-1-[2-hydroxy-3-[[2-(2-methylphenoxy)acetyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide

C33H38F2N4O5 — CID 21043003

About N-[[4-(dimethylamino)phenyl]methyl]-4,4-difluoro-1-[2-hydroxy-3-[[2-(2-methylphenoxy)acetyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide

N-[[4-(dimethylamino)phenyl]methyl]-4,4-difluoro-1-[2-hydroxy-3-[[2-(2-methylphenoxy)acetyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 21043003) has the molecular formula C33H38F2N4O5 and a molecular weight of 608.69 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-4,4-difluoro-1-[2-hydroxy-3-[[2-(2-methylphenoxy)acetyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[[4-(dimethylamino)phenyl]methyl]-4,4-difluoro-1-[2-hydroxy-3-[[2-(2-methylphenoxy)acetyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 21043003
• Molecular Formula: C33H38F2N4O5
• Molecular Weight: 608.69 g/mol
• Exact Mass: 608.28
• IUPAC Name: N-[[4-(dimethylamino)phenyl]methyl]-4,4-difluoro-1-[2-hydroxy-3-[[2-(2-methylphenoxy)acetyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ccccc1OCC(=O)NC(Cc1ccccc1)C(O)C(=O)N1CC(F)(F)CC1C(=O)NCc1ccc(N(C)C)cc1
• InChI: InChI=1S/C33H38F2N4O5/c1-22-9-7-8-12-28(22)44-20-29(40)37-26(17-23-10-5-4-6-11-23)30(41)32(43)39-21-33(34,35)18-27(39)31(42)36-19-24-13-15-25(16-14-24)38(2)3/h4-16,26-27,30,41H,17-21H2,1-3H3,(H,36,42)(H,37,40)
• InChIKey: HOECKWHWSZGMGR-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 111.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.69
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-4,4-difluoro-1-[2-hydroxy-3-[[2-(2-methylphenoxy)acetyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-4,4-difluoro-1-[2-hydroxy-3-[[2-(2-methylphenoxy)acetyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide (CID 21043003) is N-[[4-(dimethylamino)phenyl]methyl]-4,4-difluoro-1-[2-hydroxy-3-[[2-(2-methylphenoxy)acetyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-4,4-difluoro-1-[2-hydroxy-3-[[2-(2-methylphenoxy)acetyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-4,4-difluoro-1-[2-hydroxy-3-[[2-(2-methylphenoxy)acetyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide is Cc1ccccc1OCC(=O)NC(Cc1ccccc1)C(O)C(=O)N1CC(F)(F)CC1C(=O)NCc1ccc(N(C)C)cc1.

What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-4,4-difluoro-1-[2-hydroxy-3-[[2-(2-methylphenoxy)acetyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide?

The InChIKey is HOECKWHWSZGMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F2N4O5/c1-22-9-7-8-12-28(22)44-20-29(40)37-26(17-23-10-5-4-6-11-23)30(41)32(43)39-21-33(34,35)18-27(39)31(42)36-19-24-13-15-25(16-14-24)38(2)3/h4-16,26-27,30,41H,17-21H2,1-3H3,(H,36,42)(H,37,40).

What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-4,4-difluoro-1-[2-hydroxy-3-[[2-(2-methylphenoxy)acetyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide?

N-[[4-(dimethylamino)phenyl]methyl]-4,4-difluoro-1-[2-hydroxy-3-[[2-(2-methylphenoxy)acetyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 608.69 g/mol, XLogP of 3.08, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(dimethylamino)phenyl]methyl]-4,4-difluoro-1-[2-hydroxy-3-[[2-(2-methylphenoxy)acetyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 21043003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).