N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide

C32H35F2N3O4 — CID 21086590

About N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide

N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide (PubChem CID 21086590) has the molecular formula C32H35F2N3O4 and a molecular weight of 563.65 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

• Compound Name: N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide
• PubChem CID: 21086590
• Molecular Formula: C32H35F2N3O4
• Molecular Weight: 563.65 g/mol
• Exact Mass: 563.26
• IUPAC Name: N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide
• SMILES: CCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2ccc3c(c2)C(=O)N(CC(C)C)C3=O)c1
• InChI: InChI=1S/C32H35F2N3O4/c1-4-20-6-5-7-21(10-20)16-35-17-29(38)28(13-22-11-24(33)15-25(34)12-22)36-30(39)23-8-9-26-27(14-23)32(41)37(31(26)40)18-19(2)3/h5-12,14-15,19,28-29,35,38H,4,13,16-18H2,1-3H3,(H,36,39)
• InChIKey: OFPUBCSZPGJNIB-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.65
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide (CID 21086590) is N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide.

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

The canonical SMILES for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide is CCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2ccc3c(c2)C(=O)N(CC(C)C)C3=O)c1.

What is the InChIKey of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide?

The InChIKey is OFPUBCSZPGJNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F2N3O4/c1-4-20-6-5-7-21(10-20)16-35-17-29(38)28(13-22-11-24(33)15-25(34)12-22)36-30(39)23-8-9-26-27(14-23)32(41)37(31(26)40)18-19(2)3/h5-12,14-15,19,28-29,35,38H,4,13,16-18H2,1-3H3,(H,36,39).

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

N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 563.65 g/mol, XLogP of 4.27, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 21086590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).