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

C35H34F2N2O4 — CID 68663198

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

4-dibenzofuran-2-yl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-oxobutanamide (PubChem CID 68663198) has the molecular formula C35H34F2N2O4 and a molecular weight of 584.66 g/mol. Its IUPAC name is 4-dibenzofuran-2-yl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-oxobutanamide.

Molecular Properties

• Compound Name: 4-dibenzofuran-2-yl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-oxobutanamide
• PubChem CID: 68663198
• Molecular Formula: C35H34F2N2O4
• Molecular Weight: 584.66 g/mol
• Exact Mass: 584.25
• IUPAC Name: 4-dibenzofuran-2-yl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-oxobutanamide
• SMILES: CCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)CCC(=O)c2ccc3oc4ccccc4c3c2)c1
• InChI: InChI=1S/C35H34F2N2O4/c1-2-22-6-5-7-23(14-22)20-38-21-32(41)30(17-24-15-26(36)19-27(37)16-24)39-35(42)13-11-31(40)25-10-12-34-29(18-25)28-8-3-4-9-33(28)43-34/h3-10,12,14-16,18-19,30,32,38,41H,2,11,13,17,20-21H2,1H3,(H,39,42)/t30-,32-/m0/s1
• InChIKey: FLOSOFQGVKXMDG-CDZUIXILSA-N
• XLogP: 6.27
• TPSA: 91.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.66
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-dibenzofuran-2-yl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-oxobutanamide (CID 68663198) is 4-dibenzofuran-2-yl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-oxobutanamide.

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

The canonical SMILES for 4-dibenzofuran-2-yl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-oxobutanamide is CCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)CCC(=O)c2ccc3oc4ccccc4c3c2)c1.

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

The InChIKey is FLOSOFQGVKXMDG-CDZUIXILSA-N. The full InChI is InChI=1S/C35H34F2N2O4/c1-2-22-6-5-7-23(14-22)20-38-21-32(41)30(17-24-15-26(36)19-27(37)16-24)39-35(42)13-11-31(40)25-10-12-34-29(18-25)28-8-3-4-9-33(28)43-34/h3-10,12,14-16,18-19,30,32,38,41H,2,11,13,17,20-21H2,1H3,(H,39,42)/t30-,32-/m0/s1.

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

4-dibenzofuran-2-yl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-oxobutanamide has a molecular weight of 584.66 g/mol, XLogP of 6.27, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-dibenzofuran-2-yl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-oxobutanamide is sourced from PubChem (CID 68663198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).