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

C32H35F2N3O3 — CID 68608025

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

N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(2,5-dimethylpyrrol-1-yl)-3-hydroxybenzamide (PubChem CID 68608025) has the molecular formula C32H35F2N3O3 and a molecular weight of 547.65 g/mol. Its IUPAC name is N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(2,5-dimethylpyrrol-1-yl)-3-hydroxybenzamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(2,5-dimethylpyrrol-1-yl)-3-hydroxybenzamide
• PubChem CID: 68608025
• Molecular Formula: C32H35F2N3O3
• Molecular Weight: 547.65 g/mol
• Exact Mass: 547.26
• IUPAC Name: N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(2,5-dimethylpyrrol-1-yl)-3-hydroxybenzamide
• SMILES: CCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2ccc(-n3c(C)ccc3C)c(O)c2)c1
• InChI: InChI=1S/C32H35F2N3O3/c1-4-22-6-5-7-23(12-22)18-35-19-31(39)28(15-24-13-26(33)17-27(34)14-24)36-32(40)25-10-11-29(30(38)16-25)37-20(2)8-9-21(37)3/h5-14,16-17,28,31,35,38-39H,4,15,18-19H2,1-3H3,(H,36,40)/t28-,31-/m0/s1
• InChIKey: VDQUFPLWEMUPOO-IZEXYCQBSA-N
• XLogP: 5.13
• TPSA: 86.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.65
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', '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]-4-(2,5-dimethylpyrrol-1-yl)-3-hydroxybenzamide?

The IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(2,5-dimethylpyrrol-1-yl)-3-hydroxybenzamide (CID 68608025) is N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(2,5-dimethylpyrrol-1-yl)-3-hydroxybenzamide.

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

The canonical SMILES for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(2,5-dimethylpyrrol-1-yl)-3-hydroxybenzamide is CCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2ccc(-n3c(C)ccc3C)c(O)c2)c1.

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

The InChIKey is VDQUFPLWEMUPOO-IZEXYCQBSA-N. The full InChI is InChI=1S/C32H35F2N3O3/c1-4-22-6-5-7-23(12-22)18-35-19-31(39)28(15-24-13-26(33)17-27(34)14-24)36-32(40)25-10-11-29(30(38)16-25)37-20(2)8-9-21(37)3/h5-14,16-17,28,31,35,38-39H,4,15,18-19H2,1-3H3,(H,36,40)/t28-,31-/m0/s1.

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

N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(2,5-dimethylpyrrol-1-yl)-3-hydroxybenzamide has a molecular weight of 547.65 g/mol, XLogP of 5.13, 11 rotatable bonds, 4 hydrogen bond donors, and 5 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]-4-(2,5-dimethylpyrrol-1-yl)-3-hydroxybenzamide is sourced from PubChem (CID 68608025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).