N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-3-methyl-5-[[methyl(2-methylpropyl)amino]methyl]benzamide

C33H43F2N3O — CID 142242501

About N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-3-methyl-5-[[methyl(2-methylpropyl)amino]methyl]benzamide

N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-3-methyl-5-[[methyl(2-methylpropyl)amino]methyl]benzamide (PubChem CID 142242501) has the molecular formula C33H43F2N3O and a molecular weight of 535.72 g/mol. Its IUPAC name is N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-3-methyl-5-[[methyl(2-methylpropyl)amino]methyl]benzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-3-methyl-5-[[methyl(2-methylpropyl)amino]methyl]benzamide
• PubChem CID: 142242501
• Molecular Formula: C33H43F2N3O
• Molecular Weight: 535.72 g/mol
• Exact Mass: 535.34
• IUPAC Name: N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-3-methyl-5-[[methyl(2-methylpropyl)amino]methyl]benzamide
• SMILES: CCc1cccc(CNCC[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C)cc(CN(C)CC(C)C)c2)c1
• InChI: InChI=1S/C33H43F2N3O/c1-6-25-8-7-9-26(14-25)20-36-11-10-32(18-27-16-30(34)19-31(35)17-27)37-33(39)29-13-24(4)12-28(15-29)22-38(5)21-23(2)3/h7-9,12-17,19,23,32,36H,6,10-11,18,20-22H2,1-5H3,(H,37,39)/t32-/m1/s1
• InChIKey: XDJHMOOPMYQBCU-JGCGQSQUSA-N
• XLogP: 6.44
• TPSA: 44.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.72
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-3-methyl-5-[[methyl(2-methylpropyl)amino]methyl]benzamide?

The IUPAC name of N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-3-methyl-5-[[methyl(2-methylpropyl)amino]methyl]benzamide (CID 142242501) is N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-3-methyl-5-[[methyl(2-methylpropyl)amino]methyl]benzamide.

What is the SMILES notation for N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-3-methyl-5-[[methyl(2-methylpropyl)amino]methyl]benzamide?

The canonical SMILES for N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-3-methyl-5-[[methyl(2-methylpropyl)amino]methyl]benzamide is CCc1cccc(CNCC[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C)cc(CN(C)CC(C)C)c2)c1.

What is the InChIKey of N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-3-methyl-5-[[methyl(2-methylpropyl)amino]methyl]benzamide?

The InChIKey is XDJHMOOPMYQBCU-JGCGQSQUSA-N. The full InChI is InChI=1S/C33H43F2N3O/c1-6-25-8-7-9-26(14-25)20-36-11-10-32(18-27-16-30(34)19-31(35)17-27)37-33(39)29-13-24(4)12-28(15-29)22-38(5)21-23(2)3/h7-9,12-17,19,23,32,36H,6,10-11,18,20-22H2,1-5H3,(H,37,39)/t32-/m1/s1.

What are the key properties of N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-3-methyl-5-[[methyl(2-methylpropyl)amino]methyl]benzamide?

N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-3-methyl-5-[[methyl(2-methylpropyl)amino]methyl]benzamide has a molecular weight of 535.72 g/mol, XLogP of 6.44, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-3-methyl-5-[[methyl(2-methylpropyl)amino]methyl]benzamide is sourced from PubChem (CID 142242501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).