ethyl 4-[4-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentyl]piperazin-1-yl]benzoate

C34H38F3N3O3 — CID 22180446

IUPACethyl 4-[4-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentyl]piperazin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCN(CCCCCC3(C(=O)NCC(F)(F)F)c4ccccc4-c4ccccc43)CC2)cc1
InChIInChI=1S/C34H38F3N3O3/c1-2-43-31(41)25-14-16-26(17-15-25)40-22-20-39(21-23-40)19-9-3-8-18-33(32(42)38-24-34(35,36)37)29-12-6-4-10-27(29)28-11-5-7-13-30(28)33/h4-7,10-17H,2-3,8-9,18-24H2,1H3,(H,38,42)
InChIKeyBNWDPNRVUIRCSD-UHFFFAOYSA-N
MW593.69 g/mol
LogP6.19
Rot. Bonds11

About ethyl 4-[4-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentyl]piperazin-1-yl]benzoate

ethyl 4-[4-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentyl]piperazin-1-yl]benzoate (PubChem CID 22180446) has the molecular formula C34H38F3N3O3 and a molecular weight of 593.69 g/mol. Its IUPAC name is ethyl 4-[4-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentyl]piperazin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentyl]piperazin-1-yl]benzoate
PubChem CID22180446
Molecular FormulaC34H38F3N3O3
Molecular Weight593.69 g/mol
Exact Mass593.29
IUPAC Nameethyl 4-[4-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentyl]piperazin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCN(CCCCCC3(C(=O)NCC(F)(F)F)c4ccccc4-c4ccccc43)CC2)cc1
InChIInChI=1S/C34H38F3N3O3/c1-2-43-31(41)25-14-16-26(17-15-25)40-22-20-39(21-23-40)19-9-3-8-18-33(32(42)38-24-34(35,36)37)29-12-6-4-10-27(29)28-11-5-7-13-30(28)33/h4-7,10-17H,2-3,8-9,18-24H2,1H3,(H,38,42)
InChIKeyBNWDPNRVUIRCSD-UHFFFAOYSA-N
XLogP6.19
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.69
LogP ≤ 56.19
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 4-[4-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentyl]piperazin-1-yl]benzoate?
The IUPAC name of ethyl 4-[4-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentyl]piperazin-1-yl]benzoate (CID 22180446) is ethyl 4-[4-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentyl]piperazin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentyl]piperazin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[4-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentyl]piperazin-1-yl]benzoate is CCOC(=O)c1ccc(N2CCN(CCCCCC3(C(=O)NCC(F)(F)F)c4ccccc4-c4ccccc43)CC2)cc1.
What is the InChIKey of ethyl 4-[4-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentyl]piperazin-1-yl]benzoate?
The InChIKey is BNWDPNRVUIRCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F3N3O3/c1-2-43-31(41)25-14-16-26(17-15-25)40-22-20-39(21-23-40)19-9-3-8-18-33(32(42)38-24-34(35,36)37)29-12-6-4-10-27(29)28-11-5-7-13-30(28)33/h4-7,10-17H,2-3,8-9,18-24H2,1H3,(H,38,42).
What are the key properties of ethyl 4-[4-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentyl]piperazin-1-yl]benzoate?
ethyl 4-[4-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentyl]piperazin-1-yl]benzoate has a molecular weight of 593.69 g/mol, XLogP of 6.19, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentyl]piperazin-1-yl]benzoate is sourced from PubChem (CID 22180446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).