9H-fluoren-9-ylmethyl 5-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]pentanoate

C41H42F2N2O2 — CID 149220078

About 9H-fluoren-9-ylmethyl 5-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]pentanoate

9H-fluoren-9-ylmethyl 5-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]pentanoate (PubChem CID 149220078) has the molecular formula C41H42F2N2O2 and a molecular weight of 632.80 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 5-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]pentanoate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl 5-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]pentanoate
• PubChem CID: 149220078
• Molecular Formula: C41H42F2N2O2
• Molecular Weight: 632.80 g/mol
• Exact Mass: 632.32
• IUPAC Name: 9H-fluoren-9-ylmethyl 5-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]pentanoate
• SMILES: CC(C)(C)[C@@H](NCCCCC(=O)OCC1c2ccccc2-c2ccccc21)c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1
• InChI: InChI=1S/C41H42F2N2O2/c1-41(2,3)40(38-23-29(35-24-30(42)20-21-37(35)43)26-45(38)25-28-13-5-4-6-14-28)44-22-12-11-19-39(46)47-27-36-33-17-9-7-15-31(33)32-16-8-10-18-34(32)36/h4-10,13-18,20-21,23-24,26,36,40,44H,11-12,19,22,25,27H2,1-3H3/t40-/m0/s1
• InChIKey: XIGRQGAIJASJEH-FAIXQHPJSA-N
• XLogP: 9.68
• TPSA: 43.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.80
LogP ≤ 5	9.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 5-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]pentanoate?

The IUPAC name of 9H-fluoren-9-ylmethyl 5-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]pentanoate (CID 149220078) is 9H-fluoren-9-ylmethyl 5-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]pentanoate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl 5-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]pentanoate?

The canonical SMILES for 9H-fluoren-9-ylmethyl 5-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]pentanoate is CC(C)(C)[C@@H](NCCCCC(=O)OCC1c2ccccc2-c2ccccc21)c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1.

What is the InChIKey of 9H-fluoren-9-ylmethyl 5-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]pentanoate?

The InChIKey is XIGRQGAIJASJEH-FAIXQHPJSA-N. The full InChI is InChI=1S/C41H42F2N2O2/c1-41(2,3)40(38-23-29(35-24-30(42)20-21-37(35)43)26-45(38)25-28-13-5-4-6-14-28)44-22-12-11-19-39(46)47-27-36-33-17-9-7-15-31(33)32-16-8-10-18-34(32)36/h4-10,13-18,20-21,23-24,26,36,40,44H,11-12,19,22,25,27H2,1-3H3/t40-/m0/s1.

What are the key properties of 9H-fluoren-9-ylmethyl 5-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]pentanoate?

9H-fluoren-9-ylmethyl 5-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]pentanoate has a molecular weight of 632.80 g/mol, XLogP of 9.68, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl 5-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]pentanoate is sourced from PubChem (CID 149220078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).