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

C35H36F2N2O2 — CID 58866068

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

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[2-(2,2-dimethylpropyl)-9H-fluoren-9-yl]amino]-3-hydroxybutan-2-yl]benzamide (PubChem CID 58866068) has the molecular formula C35H36F2N2O2 and a molecular weight of 554.68 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]benzamide.

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]benzamide
• PubChem CID: 58866068
• Molecular Formula: C35H36F2N2O2
• Molecular Weight: 554.68 g/mol
• Exact Mass: 554.27
• IUPAC Name: N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[2-(2,2-dimethylpropyl)-9H-fluoren-9-yl]amino]-3-hydroxybutan-2-yl]benzamide
• SMILES: CC(C)(C)Cc1ccc2c(c1)C(NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1ccccc1)c1ccccc1-2
• InChI: InChI=1S/C35H36F2N2O2/c1-35(2,3)20-22-13-14-28-27-11-7-8-12-29(27)33(30(28)17-22)38-21-32(40)31(18-23-15-25(36)19-26(37)16-23)39-34(41)24-9-5-4-6-10-24/h4-17,19,31-33,38,40H,18,20-21H2,1-3H3,(H,39,41)/t31-,32+,33?/m0/s1
• InChIKey: AEGJKFUCHUPJIB-XIWRNSNHSA-N
• XLogP: 6.61
• TPSA: 61.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.68
LogP ≤ 5	6.61
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]benzamide?

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]benzamide (CID 58866068) is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[2-(2,2-dimethylpropyl)-9H-fluoren-9-yl]amino]-3-hydroxybutan-2-yl]benzamide.

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]benzamide?

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]benzamide is CC(C)(C)Cc1ccc2c(c1)C(NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1ccccc1)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]benzamide?

The InChIKey is AEGJKFUCHUPJIB-XIWRNSNHSA-N. The full InChI is InChI=1S/C35H36F2N2O2/c1-35(2,3)20-22-13-14-28-27-11-7-8-12-29(27)33(30(28)17-22)38-21-32(40)31(18-23-15-25(36)19-26(37)16-23)39-34(41)24-9-5-4-6-10-24/h4-17,19,31-33,38,40H,18,20-21H2,1-3H3,(H,39,41)/t31-,32+,33?/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]benzamide?

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[2-(2,2-dimethylpropyl)-9H-fluoren-9-yl]amino]-3-hydroxybutan-2-yl]benzamide has a molecular weight of 554.68 g/mol, XLogP of 6.61, 9 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]benzamide is sourced from PubChem (CID 58866068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).