N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[(2-fluorophenyl)methyl]benzamide

C33H33F3N2O2 — CID 57487524

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

N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[(2-fluorophenyl)methyl]benzamide (PubChem CID 57487524) has the molecular formula C33H33F3N2O2 and a molecular weight of 546.63 g/mol. Its IUPAC name is N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[(2-fluorophenyl)methyl]benzamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[(2-fluorophenyl)methyl]benzamide
• PubChem CID: 57487524
• Molecular Formula: C33H33F3N2O2
• Molecular Weight: 546.63 g/mol
• Exact Mass: 546.25
• IUPAC Name: N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[(2-fluorophenyl)methyl]benzamide
• SMILES: CCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cccc(Cc3ccccc3F)c2)c1
• InChI: InChI=1S/C33H33F3N2O2/c1-2-22-7-5-9-24(13-22)20-37-21-32(39)31(18-25-16-28(34)19-29(35)17-25)38-33(40)27-11-6-8-23(15-27)14-26-10-3-4-12-30(26)36/h3-13,15-17,19,31-32,37,39H,2,14,18,20-21H2,1H3,(H,38,40)/t31-,32-/m0/s1
• InChIKey: SXUZNZDFGZIMFM-ACHIHNKUSA-N
• XLogP: 5.75
• TPSA: 61.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.63
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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-[(2-fluorophenyl)methyl]benzamide?

The IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[(2-fluorophenyl)methyl]benzamide (CID 57487524) is N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[(2-fluorophenyl)methyl]benzamide.

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

The canonical SMILES for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[(2-fluorophenyl)methyl]benzamide is CCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cccc(Cc3ccccc3F)c2)c1.

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

The InChIKey is SXUZNZDFGZIMFM-ACHIHNKUSA-N. The full InChI is InChI=1S/C33H33F3N2O2/c1-2-22-7-5-9-24(13-22)20-37-21-32(39)31(18-25-16-28(34)19-29(35)17-25)38-33(40)27-11-6-8-23(15-27)14-26-10-3-4-12-30(26)36/h3-13,15-17,19,31-32,37,39H,2,14,18,20-21H2,1H3,(H,38,40)/t31-,32-/m0/s1.

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

N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[(2-fluorophenyl)methyl]benzamide has a molecular weight of 546.63 g/mol, XLogP of 5.75, 12 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-[(2-fluorophenyl)methyl]benzamide is sourced from PubChem (CID 57487524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).