ethyl 2-methyl-5-[4-[3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl]piperazin-1-yl]benzoate

C33H36F3N3O3 — CID 22180176

IUPACethyl 2-methyl-5-[4-[3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl]piperazin-1-yl]benzoate
SMILESCCOC(=O)c1cc(N2CCN(CCCC3(C(=O)NCC(F)(F)F)c4ccccc4-c4ccccc43)CC2)ccc1C
InChIInChI=1S/C33H36F3N3O3/c1-3-42-30(40)27-21-24(14-13-23(27)2)39-19-17-38(18-20-39)16-8-15-32(31(41)37-22-33(34,35)36)28-11-6-4-9-25(28)26-10-5-7-12-29(26)32/h4-7,9-14,21H,3,8,15-20,22H2,1-2H3,(H,37,41)
InChIKeyORVTWSUBLWEJJT-UHFFFAOYSA-N
MW579.66 g/mol
LogP5.72
Rot. Bonds9

About ethyl 2-methyl-5-[4-[3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl]piperazin-1-yl]benzoate

ethyl 2-methyl-5-[4-[3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl]piperazin-1-yl]benzoate (PubChem CID 22180176) has the molecular formula C33H36F3N3O3 and a molecular weight of 579.66 g/mol. Its IUPAC name is ethyl 2-methyl-5-[4-[3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl]piperazin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 2-methyl-5-[4-[3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl]piperazin-1-yl]benzoate
PubChem CID22180176
Molecular FormulaC33H36F3N3O3
Molecular Weight579.66 g/mol
Exact Mass579.27
IUPAC Nameethyl 2-methyl-5-[4-[3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl]piperazin-1-yl]benzoate
SMILESCCOC(=O)c1cc(N2CCN(CCCC3(C(=O)NCC(F)(F)F)c4ccccc4-c4ccccc43)CC2)ccc1C
InChIInChI=1S/C33H36F3N3O3/c1-3-42-30(40)27-21-24(14-13-23(27)2)39-19-17-38(18-20-39)16-8-15-32(31(41)37-22-33(34,35)36)28-11-6-4-9-25(28)26-10-5-7-12-29(26)32/h4-7,9-14,21H,3,8,15-20,22H2,1-2H3,(H,37,41)
InChIKeyORVTWSUBLWEJJT-UHFFFAOYSA-N
XLogP5.72
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.66
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-5-[4-[3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl]piperazin-1-yl]benzoate?
The IUPAC name of ethyl 2-methyl-5-[4-[3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl]piperazin-1-yl]benzoate (CID 22180176) is ethyl 2-methyl-5-[4-[3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl]piperazin-1-yl]benzoate.
What is the SMILES notation for ethyl 2-methyl-5-[4-[3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl]piperazin-1-yl]benzoate?
The canonical SMILES for ethyl 2-methyl-5-[4-[3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl]piperazin-1-yl]benzoate is CCOC(=O)c1cc(N2CCN(CCCC3(C(=O)NCC(F)(F)F)c4ccccc4-c4ccccc43)CC2)ccc1C.
What is the InChIKey of ethyl 2-methyl-5-[4-[3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl]piperazin-1-yl]benzoate?
The InChIKey is ORVTWSUBLWEJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F3N3O3/c1-3-42-30(40)27-21-24(14-13-23(27)2)39-19-17-38(18-20-39)16-8-15-32(31(41)37-22-33(34,35)36)28-11-6-4-9-25(28)26-10-5-7-12-29(26)32/h4-7,9-14,21H,3,8,15-20,22H2,1-2H3,(H,37,41).
What are the key properties of ethyl 2-methyl-5-[4-[3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl]piperazin-1-yl]benzoate?
ethyl 2-methyl-5-[4-[3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl]piperazin-1-yl]benzoate has a molecular weight of 579.66 g/mol, XLogP of 5.72, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-5-[4-[3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl]piperazin-1-yl]benzoate is sourced from PubChem (CID 22180176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).