ethyl 2-methyl-3-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperazin-1-yl]benzoate

C34H38F3N3O3 — CID 22180573

IUPACethyl 2-methyl-3-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperazin-1-yl]benzoate
SMILESCCOC(=O)c1cccc(N2CCN(CCCCC3(C(=O)NCC(F)(F)F)c4ccccc4-c4ccccc43)CC2)c1C
InChIInChI=1S/C34H38F3N3O3/c1-3-43-31(41)25-13-10-16-30(24(25)2)40-21-19-39(20-22-40)18-9-8-17-33(32(42)38-23-34(35,36)37)28-14-6-4-11-26(28)27-12-5-7-15-29(27)33/h4-7,10-16H,3,8-9,17-23H2,1-2H3,(H,38,42)
InChIKeyJUQKPUOFPHTUAT-UHFFFAOYSA-N
MW593.69 g/mol
LogP6.11
Rot. Bonds10

About ethyl 2-methyl-3-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperazin-1-yl]benzoate

ethyl 2-methyl-3-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperazin-1-yl]benzoate (PubChem CID 22180573) has the molecular formula C34H38F3N3O3 and a molecular weight of 593.69 g/mol. Its IUPAC name is ethyl 2-methyl-3-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperazin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperazin-1-yl]benzoate
PubChem CID22180573
Molecular FormulaC34H38F3N3O3
Molecular Weight593.69 g/mol
Exact Mass593.29
IUPAC Nameethyl 2-methyl-3-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperazin-1-yl]benzoate
SMILESCCOC(=O)c1cccc(N2CCN(CCCCC3(C(=O)NCC(F)(F)F)c4ccccc4-c4ccccc43)CC2)c1C
InChIInChI=1S/C34H38F3N3O3/c1-3-43-31(41)25-13-10-16-30(24(25)2)40-21-19-39(20-22-40)18-9-8-17-33(32(42)38-23-34(35,36)37)28-14-6-4-11-26(28)27-12-5-7-15-29(27)33/h4-7,10-16H,3,8-9,17-23H2,1-2H3,(H,38,42)
InChIKeyJUQKPUOFPHTUAT-UHFFFAOYSA-N
XLogP6.11
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.69
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperazin-1-yl]benzoate?
The IUPAC name of ethyl 2-methyl-3-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperazin-1-yl]benzoate (CID 22180573) is ethyl 2-methyl-3-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperazin-1-yl]benzoate.
What is the SMILES notation for ethyl 2-methyl-3-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperazin-1-yl]benzoate?
The canonical SMILES for ethyl 2-methyl-3-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperazin-1-yl]benzoate is CCOC(=O)c1cccc(N2CCN(CCCCC3(C(=O)NCC(F)(F)F)c4ccccc4-c4ccccc43)CC2)c1C.
What is the InChIKey of ethyl 2-methyl-3-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperazin-1-yl]benzoate?
The InChIKey is JUQKPUOFPHTUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F3N3O3/c1-3-43-31(41)25-13-10-16-30(24(25)2)40-21-19-39(20-22-40)18-9-8-17-33(32(42)38-23-34(35,36)37)28-14-6-4-11-26(28)27-12-5-7-15-29(27)33/h4-7,10-16H,3,8-9,17-23H2,1-2H3,(H,38,42).
What are the key properties of ethyl 2-methyl-3-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperazin-1-yl]benzoate?
ethyl 2-methyl-3-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperazin-1-yl]benzoate has a molecular weight of 593.69 g/mol, XLogP of 6.11, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperazin-1-yl]benzoate is sourced from PubChem (CID 22180573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).