N-[(1R,2R)-6-[1-[(3,4-difluorophenyl)methyl-methylamino]ethylideneamino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-phenylbenzamide

C32H28F3N3O2 — CID 59654588

About N-[(1R,2R)-6-[1-[(3,4-difluorophenyl)methyl-methylamino]ethylideneamino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-phenylbenzamide

N-[(1R,2R)-6-[1-[(3,4-difluorophenyl)methyl-methylamino]ethylideneamino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-phenylbenzamide (PubChem CID 59654588) has the molecular formula C32H28F3N3O2 and a molecular weight of 543.59 g/mol. Its IUPAC name is N-[(1R,2R)-6-[1-[(3,4-difluorophenyl)methyl-methylamino]ethylideneamino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-phenylbenzamide.

Molecular Properties

• Compound Name: N-[(1R,2R)-6-[1-[(3,4-difluorophenyl)methyl-methylamino]ethylideneamino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-phenylbenzamide
• PubChem CID: 59654588
• Molecular Formula: C32H28F3N3O2
• Molecular Weight: 543.59 g/mol
• Exact Mass: 543.21
• IUPAC Name: N-[(1R,2R)-6-[1-[(3,4-difluorophenyl)methyl-methylamino]ethylideneamino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-phenylbenzamide
• SMILES: C/C(=N\c1ccc2c(c1)[C@@H](NC(=O)c1ccc(-c3ccccc3)cc1F)[C@H](O)C2)N(C)Cc1ccc(F)c(F)c1
• InChI: InChI=1S/C32H28F3N3O2/c1-19(38(2)18-20-8-13-27(33)29(35)14-20)36-24-11-9-23-16-30(39)31(26(23)17-24)37-32(40)25-12-10-22(15-28(25)34)21-6-4-3-5-7-21/h3-15,17,30-31,39H,16,18H2,1-2H3,(H,37,40)/b36-19+/t30-,31-/m1/s1
• InChIKey: FHYUPDOQFRSJJM-LGPLDCKYSA-N
• XLogP: 6.34
• TPSA: 64.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.59
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-6-[1-[(3,4-difluorophenyl)methyl-methylamino]ethylideneamino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-phenylbenzamide?

The IUPAC name of N-[(1R,2R)-6-[1-[(3,4-difluorophenyl)methyl-methylamino]ethylideneamino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-phenylbenzamide (CID 59654588) is N-[(1R,2R)-6-[1-[(3,4-difluorophenyl)methyl-methylamino]ethylideneamino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-phenylbenzamide.

What is the SMILES notation for N-[(1R,2R)-6-[1-[(3,4-difluorophenyl)methyl-methylamino]ethylideneamino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-phenylbenzamide?

The canonical SMILES for N-[(1R,2R)-6-[1-[(3,4-difluorophenyl)methyl-methylamino]ethylideneamino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-phenylbenzamide is C/C(=N\c1ccc2c(c1)[C@@H](NC(=O)c1ccc(-c3ccccc3)cc1F)[C@H](O)C2)N(C)Cc1ccc(F)c(F)c1.

What is the InChIKey of N-[(1R,2R)-6-[1-[(3,4-difluorophenyl)methyl-methylamino]ethylideneamino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-phenylbenzamide?

The InChIKey is FHYUPDOQFRSJJM-LGPLDCKYSA-N. The full InChI is InChI=1S/C32H28F3N3O2/c1-19(38(2)18-20-8-13-27(33)29(35)14-20)36-24-11-9-23-16-30(39)31(26(23)17-24)37-32(40)25-12-10-22(15-28(25)34)21-6-4-3-5-7-21/h3-15,17,30-31,39H,16,18H2,1-2H3,(H,37,40)/b36-19+/t30-,31-/m1/s1.

What are the key properties of N-[(1R,2R)-6-[1-[(3,4-difluorophenyl)methyl-methylamino]ethylideneamino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-phenylbenzamide?

N-[(1R,2R)-6-[1-[(3,4-difluorophenyl)methyl-methylamino]ethylideneamino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-phenylbenzamide has a molecular weight of 543.59 g/mol, XLogP of 6.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2R)-6-[1-[(3,4-difluorophenyl)methyl-methylamino]ethylideneamino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-phenylbenzamide is sourced from PubChem (CID 59654588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).