N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[2-(2,2-dimethylpropyl)-9H-fluoren-9-yl]amino]-3-hydroxybutan-2-yl]-2-phenylacetamide

C36H38F2N2O2 — CID 11226860

About N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[2-(2,2-dimethylpropyl)-9H-fluoren-9-yl]amino]-3-hydroxybutan-2-yl]-2-phenylacetamide

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[2-(2,2-dimethylpropyl)-9H-fluoren-9-yl]amino]-3-hydroxybutan-2-yl]-2-phenylacetamide (PubChem CID 11226860) has the molecular formula C36H38F2N2O2 and a molecular weight of 568.71 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[2-(2,2-dimethylpropyl)-9H-fluoren-9-yl]amino]-3-hydroxybutan-2-yl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[2-(2,2-dimethylpropyl)-9H-fluoren-9-yl]amino]-3-hydroxybutan-2-yl]-2-phenylacetamide
• PubChem CID: 11226860
• Molecular Formula: C36H38F2N2O2
• Molecular Weight: 568.71 g/mol
• Exact Mass: 568.29
• IUPAC Name: N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[2-(2,2-dimethylpropyl)-9H-fluoren-9-yl]amino]-3-hydroxybutan-2-yl]-2-phenylacetamide
• SMILES: CC(C)(C)Cc1ccc2c(c1)C(NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)Cc1ccccc1)c1ccccc1-2
• InChI: InChI=1S/C36H38F2N2O2/c1-36(2,3)21-24-13-14-29-28-11-7-8-12-30(28)35(31(29)17-24)39-22-33(41)32(18-25-15-26(37)20-27(38)16-25)40-34(42)19-23-9-5-4-6-10-23/h4-17,20,32-33,35,39,41H,18-19,21-22H2,1-3H3,(H,40,42)/t32-,33+,35?/m0/s1
• InChIKey: NFNFJQGNBJKPBZ-KTQZDYDHSA-N
• XLogP: 6.54
• TPSA: 61.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.71
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[2-(2,2-dimethylpropyl)-9H-fluoren-9-yl]amino]-3-hydroxybutan-2-yl]-2-phenylacetamide?

The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[2-(2,2-dimethylpropyl)-9H-fluoren-9-yl]amino]-3-hydroxybutan-2-yl]-2-phenylacetamide (CID 11226860) is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[2-(2,2-dimethylpropyl)-9H-fluoren-9-yl]amino]-3-hydroxybutan-2-yl]-2-phenylacetamide.

What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[2-(2,2-dimethylpropyl)-9H-fluoren-9-yl]amino]-3-hydroxybutan-2-yl]-2-phenylacetamide?

The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[2-(2,2-dimethylpropyl)-9H-fluoren-9-yl]amino]-3-hydroxybutan-2-yl]-2-phenylacetamide is CC(C)(C)Cc1ccc2c(c1)C(NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)Cc1ccccc1)c1ccccc1-2.

What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[2-(2,2-dimethylpropyl)-9H-fluoren-9-yl]amino]-3-hydroxybutan-2-yl]-2-phenylacetamide?

The InChIKey is NFNFJQGNBJKPBZ-KTQZDYDHSA-N. The full InChI is InChI=1S/C36H38F2N2O2/c1-36(2,3)21-24-13-14-29-28-11-7-8-12-30(28)35(31(29)17-24)39-22-33(41)32(18-25-15-26(37)20-27(38)16-25)40-34(42)19-23-9-5-4-6-10-23/h4-17,20,32-33,35,39,41H,18-19,21-22H2,1-3H3,(H,40,42)/t32-,33+,35?/m0/s1.

What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[2-(2,2-dimethylpropyl)-9H-fluoren-9-yl]amino]-3-hydroxybutan-2-yl]-2-phenylacetamide?

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[2-(2,2-dimethylpropyl)-9H-fluoren-9-yl]amino]-3-hydroxybutan-2-yl]-2-phenylacetamide has a molecular weight of 568.71 g/mol, XLogP of 6.54, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[2-(2,2-dimethylpropyl)-9H-fluoren-9-yl]amino]-3-hydroxybutan-2-yl]-2-phenylacetamide is sourced from PubChem (CID 11226860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).