N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-hex-5-enylbenzamide

C32H38F2N2O2 — CID 57487532

About N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-hex-5-enylbenzamide

N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-hex-5-enylbenzamide (PubChem CID 57487532) has the molecular formula C32H38F2N2O2 and a molecular weight of 520.66 g/mol. Its IUPAC name is N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-hex-5-enylbenzamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-hex-5-enylbenzamide
• PubChem CID: 57487532
• Molecular Formula: C32H38F2N2O2
• Molecular Weight: 520.66 g/mol
• Exact Mass: 520.29
• IUPAC Name: N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-hex-5-enylbenzamide
• SMILES: C=CCCCCc1cccc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)CNCc2cccc(CC)c2)c1
• InChI: InChI=1S/C32H38F2N2O2/c1-3-5-6-7-10-24-12-9-14-27(16-24)32(38)36-30(19-26-17-28(33)20-29(34)18-26)31(37)22-35-21-25-13-8-11-23(4-2)15-25/h3,8-9,11-18,20,30-31,35,37H,1,4-7,10,19,21-22H2,2H3,(H,36,38)/t30-,31-/m0/s1
• InChIKey: YDXQTVGXGQZOQN-CONSDPRKSA-N
• XLogP: 5.92
• TPSA: 61.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.66
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-hex-5-enylbenzamide?

The IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-hex-5-enylbenzamide (CID 57487532) is N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-hex-5-enylbenzamide.

What is the SMILES notation for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-hex-5-enylbenzamide?

The canonical SMILES for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-hex-5-enylbenzamide is C=CCCCCc1cccc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)CNCc2cccc(CC)c2)c1.

What is the InChIKey of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-hex-5-enylbenzamide?

The InChIKey is YDXQTVGXGQZOQN-CONSDPRKSA-N. The full InChI is InChI=1S/C32H38F2N2O2/c1-3-5-6-7-10-24-12-9-14-27(16-24)32(38)36-30(19-26-17-28(33)20-29(34)18-26)31(37)22-35-21-25-13-8-11-23(4-2)15-25/h3,8-9,11-18,20,30-31,35,37H,1,4-7,10,19,21-22H2,2H3,(H,36,38)/t30-,31-/m0/s1.

What are the key properties of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-hex-5-enylbenzamide?

N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-hex-5-enylbenzamide has a molecular weight of 520.66 g/mol, XLogP of 5.92, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-hex-5-enylbenzamide is sourced from PubChem (CID 57487532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).