ethyl 4-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperazin-1-yl]benzoate

C33H36F3N3O3 — CID 22180424

IUPACethyl 4-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperazin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCN(CCCCC3(C(=O)NCC(F)(F)F)c4ccccc4-c4ccccc43)CC2)cc1
InChIInChI=1S/C33H36F3N3O3/c1-2-42-30(40)24-13-15-25(16-14-24)39-21-19-38(20-22-39)18-8-7-17-32(31(41)37-23-33(34,35)36)28-11-5-3-9-26(28)27-10-4-6-12-29(27)32/h3-6,9-16H,2,7-8,17-23H2,1H3,(H,37,41)
InChIKeyGDXORORDOMFHFX-UHFFFAOYSA-N
MW579.66 g/mol
LogP5.80
Rot. Bonds10

About ethyl 4-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperazin-1-yl]benzoate

ethyl 4-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperazin-1-yl]benzoate (PubChem CID 22180424) has the molecular formula C33H36F3N3O3 and a molecular weight of 579.66 g/mol. Its IUPAC name is ethyl 4-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperazin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperazin-1-yl]benzoate
PubChem CID22180424
Molecular FormulaC33H36F3N3O3
Molecular Weight579.66 g/mol
Exact Mass579.27
IUPAC Nameethyl 4-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperazin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCN(CCCCC3(C(=O)NCC(F)(F)F)c4ccccc4-c4ccccc43)CC2)cc1
InChIInChI=1S/C33H36F3N3O3/c1-2-42-30(40)24-13-15-25(16-14-24)39-21-19-38(20-22-39)18-8-7-17-32(31(41)37-23-33(34,35)36)28-11-5-3-9-26(28)27-10-4-6-12-29(27)32/h3-6,9-16H,2,7-8,17-23H2,1H3,(H,37,41)
InChIKeyGDXORORDOMFHFX-UHFFFAOYSA-N
XLogP5.80
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.66
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperazin-1-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperazin-1-yl]benzoate?
The IUPAC name of ethyl 4-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperazin-1-yl]benzoate (CID 22180424) is ethyl 4-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperazin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperazin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperazin-1-yl]benzoate is CCOC(=O)c1ccc(N2CCN(CCCCC3(C(=O)NCC(F)(F)F)c4ccccc4-c4ccccc43)CC2)cc1.
What is the InChIKey of ethyl 4-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperazin-1-yl]benzoate?
The InChIKey is GDXORORDOMFHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F3N3O3/c1-2-42-30(40)24-13-15-25(16-14-24)39-21-19-38(20-22-39)18-8-7-17-32(31(41)37-23-33(34,35)36)28-11-5-3-9-26(28)27-10-4-6-12-29(27)32/h3-6,9-16H,2,7-8,17-23H2,1H3,(H,37,41).
What are the key properties of ethyl 4-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperazin-1-yl]benzoate?
ethyl 4-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperazin-1-yl]benzoate has a molecular weight of 579.66 g/mol, XLogP of 5.80, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperazin-1-yl]benzoate is sourced from PubChem (CID 22180424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).