1-[2-[4-[difluoro-(methylidene-λ3-iodanyl)methyl]phenyl]benzoyl]-N-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentyl]piperidine-4-carboxamide

C42H41F5IN3O3 — CID 162576824

About 1-[2-[4-[difluoro-(methylidene-λ3-iodanyl)methyl]phenyl]benzoyl]-N-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentyl]piperidine-4-carboxamide

1-[2-[4-[difluoro-(methylidene-λ3-iodanyl)methyl]phenyl]benzoyl]-N-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentyl]piperidine-4-carboxamide (PubChem CID 162576824) has the molecular formula C42H41F5IN3O3 and a molecular weight of 857.70 g/mol. Its IUPAC name is 1-[2-[4-[difluoro-(methylidene-λ3-iodanyl)methyl]phenyl]benzoyl]-N-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[4-[difluoro-(methylidene-λ3-iodanyl)methyl]phenyl]benzoyl]-N-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentyl]piperidine-4-carboxamide
• PubChem CID: 162576824
• Molecular Formula: C42H41F5IN3O3
• Molecular Weight: 857.70 g/mol
• Exact Mass: 857.21
• IUPAC Name: 1-[2-[4-[difluoro-(methylidene-λ3-iodanyl)methyl]phenyl]benzoyl]-N-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentyl]piperidine-4-carboxamide
• SMILES: C=IC(F)(F)c1ccc(-c2ccccc2C(=O)N2CCC(C(=O)NCCCCCC3(C(=O)NCC(F)(F)F)c4ccccc4-c4ccccc43)CC2)cc1
• InChI: InChI=1S/C42H41F5IN3O3/c1-48-42(46,47)30-19-17-28(18-20-30)31-11-3-4-14-34(31)38(53)51-25-21-29(22-26-51)37(52)49-24-10-2-9-23-40(39(54)50-27-41(43,44)45)35-15-7-5-12-32(35)33-13-6-8-16-36(33)40/h3-8,11-20,29H,1-2,9-10,21-27H2,(H,49,52)(H,50,54)
• InChIKey: FGLFHPIXRAVLAJ-UHFFFAOYSA-N
• XLogP: 8.98
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.70
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[difluoro-(methylidene-λ3-iodanyl)methyl]phenyl]benzoyl]-N-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentyl]piperidine-4-carboxamide?

The IUPAC name of 1-[2-[4-[difluoro-(methylidene-λ3-iodanyl)methyl]phenyl]benzoyl]-N-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentyl]piperidine-4-carboxamide (CID 162576824) is 1-[2-[4-[difluoro-(methylidene-λ3-iodanyl)methyl]phenyl]benzoyl]-N-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[2-[4-[difluoro-(methylidene-λ3-iodanyl)methyl]phenyl]benzoyl]-N-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[2-[4-[difluoro-(methylidene-λ3-iodanyl)methyl]phenyl]benzoyl]-N-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentyl]piperidine-4-carboxamide is C=IC(F)(F)c1ccc(-c2ccccc2C(=O)N2CCC(C(=O)NCCCCCC3(C(=O)NCC(F)(F)F)c4ccccc4-c4ccccc43)CC2)cc1.

What is the InChIKey of 1-[2-[4-[difluoro-(methylidene-λ3-iodanyl)methyl]phenyl]benzoyl]-N-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentyl]piperidine-4-carboxamide?

The InChIKey is FGLFHPIXRAVLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41F5IN3O3/c1-48-42(46,47)30-19-17-28(18-20-30)31-11-3-4-14-34(31)38(53)51-25-21-29(22-26-51)37(52)49-24-10-2-9-23-40(39(54)50-27-41(43,44)45)35-15-7-5-12-32(35)33-13-6-8-16-36(33)40/h3-8,11-20,29H,1-2,9-10,21-27H2,(H,49,52)(H,50,54).

What are the key properties of 1-[2-[4-[difluoro-(methylidene-λ3-iodanyl)methyl]phenyl]benzoyl]-N-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentyl]piperidine-4-carboxamide?

1-[2-[4-[difluoro-(methylidene-λ3-iodanyl)methyl]phenyl]benzoyl]-N-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentyl]piperidine-4-carboxamide has a molecular weight of 857.70 g/mol, XLogP of 8.98, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[difluoro-(methylidene-λ3-iodanyl)methyl]phenyl]benzoyl]-N-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentyl]piperidine-4-carboxamide is sourced from PubChem (CID 162576824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).