N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[5-[(2-methylpropan-2-yl)oxy]-2-phenylphenyl]methylamino]butan-2-yl]benzamide

C34H36F2N2O3 — CID 69297213

About N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[5-[(2-methylpropan-2-yl)oxy]-2-phenylphenyl]methylamino]butan-2-yl]benzamide

N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[5-[(2-methylpropan-2-yl)oxy]-2-phenylphenyl]methylamino]butan-2-yl]benzamide (PubChem CID 69297213) has the molecular formula C34H36F2N2O3 and a molecular weight of 558.67 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[5-[(2-methylpropan-2-yl)oxy]-2-phenylphenyl]methylamino]butan-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[5-[(2-methylpropan-2-yl)oxy]-2-phenylphenyl]methylamino]butan-2-yl]benzamide
• PubChem CID: 69297213
• Molecular Formula: C34H36F2N2O3
• Molecular Weight: 558.67 g/mol
• Exact Mass: 558.27
• IUPAC Name: N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[5-[(2-methylpropan-2-yl)oxy]-2-phenylphenyl]methylamino]butan-2-yl]benzamide
• SMILES: CC(C)(C)Oc1ccc(-c2ccccc2)c(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2ccccc2)c1
• InChI: InChI=1S/C34H36F2N2O3/c1-34(2,3)41-29-14-15-30(24-10-6-4-7-11-24)26(19-29)21-37-22-32(39)31(18-23-16-27(35)20-28(36)17-23)38-33(40)25-12-8-5-9-13-25/h4-17,19-20,31-32,37,39H,18,21-22H2,1-3H3,(H,38,40)/t31-,32+/m0/s1
• InChIKey: HYKKTKMZVATZJF-AJQTZOPKSA-N
• XLogP: 6.30
• TPSA: 70.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.67
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[5-[(2-methylpropan-2-yl)oxy]-2-phenylphenyl]methylamino]butan-2-yl]benzamide?

The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[5-[(2-methylpropan-2-yl)oxy]-2-phenylphenyl]methylamino]butan-2-yl]benzamide (CID 69297213) is N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[5-[(2-methylpropan-2-yl)oxy]-2-phenylphenyl]methylamino]butan-2-yl]benzamide.

What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[5-[(2-methylpropan-2-yl)oxy]-2-phenylphenyl]methylamino]butan-2-yl]benzamide?

The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[5-[(2-methylpropan-2-yl)oxy]-2-phenylphenyl]methylamino]butan-2-yl]benzamide is CC(C)(C)Oc1ccc(-c2ccccc2)c(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2ccccc2)c1.

What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[5-[(2-methylpropan-2-yl)oxy]-2-phenylphenyl]methylamino]butan-2-yl]benzamide?

The InChIKey is HYKKTKMZVATZJF-AJQTZOPKSA-N. The full InChI is InChI=1S/C34H36F2N2O3/c1-34(2,3)41-29-14-15-30(24-10-6-4-7-11-24)26(19-29)21-37-22-32(39)31(18-23-16-27(35)20-28(36)17-23)38-33(40)25-12-8-5-9-13-25/h4-17,19-20,31-32,37,39H,18,21-22H2,1-3H3,(H,38,40)/t31-,32+/m0/s1.

What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[5-[(2-methylpropan-2-yl)oxy]-2-phenylphenyl]methylamino]butan-2-yl]benzamide?

N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[5-[(2-methylpropan-2-yl)oxy]-2-phenylphenyl]methylamino]butan-2-yl]benzamide has a molecular weight of 558.67 g/mol, XLogP of 6.30, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[5-[(2-methylpropan-2-yl)oxy]-2-phenylphenyl]methylamino]butan-2-yl]benzamide is sourced from PubChem (CID 69297213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).