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

C32H34F3N3O3 — CID 22180539

IUPACethyl 4-[4-[3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl]piperazin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCN(CCCC3(C(=O)NCC(F)(F)F)c4ccccc4-c4ccccc43)CC2)cc1
InChIInChI=1S/C32H34F3N3O3/c1-2-41-29(39)23-12-14-24(15-13-23)38-20-18-37(19-21-38)17-7-16-31(30(40)36-22-32(33,34)35)27-10-5-3-8-25(27)26-9-4-6-11-28(26)31/h3-6,8-15H,2,7,16-22H2,1H3,(H,36,40)
InChIKeyONVAQEXMWHBBAY-UHFFFAOYSA-N
MW565.64 g/mol
LogP5.41
Rot. Bonds9

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

ethyl 4-[4-[3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl]piperazin-1-yl]benzoate (PubChem CID 22180539) has the molecular formula C32H34F3N3O3 and a molecular weight of 565.64 g/mol. Its IUPAC name is ethyl 4-[4-[3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl]piperazin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl]piperazin-1-yl]benzoate
PubChem CID22180539
Molecular FormulaC32H34F3N3O3
Molecular Weight565.64 g/mol
Exact Mass565.26
IUPAC Nameethyl 4-[4-[3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl]piperazin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCN(CCCC3(C(=O)NCC(F)(F)F)c4ccccc4-c4ccccc43)CC2)cc1
InChIInChI=1S/C32H34F3N3O3/c1-2-41-29(39)23-12-14-24(15-13-23)38-20-18-37(19-21-38)17-7-16-31(30(40)36-22-32(33,34)35)27-10-5-3-8-25(27)26-9-4-6-11-28(26)31/h3-6,8-15H,2,7,16-22H2,1H3,(H,36,40)
InChIKeyONVAQEXMWHBBAY-UHFFFAOYSA-N
XLogP5.41
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.64
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl]piperazin-1-yl]benzoate?
The IUPAC name of ethyl 4-[4-[3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl]piperazin-1-yl]benzoate (CID 22180539) is ethyl 4-[4-[3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl]piperazin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-[3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl]piperazin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[4-[3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl]piperazin-1-yl]benzoate is CCOC(=O)c1ccc(N2CCN(CCCC3(C(=O)NCC(F)(F)F)c4ccccc4-c4ccccc43)CC2)cc1.
What is the InChIKey of ethyl 4-[4-[3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl]piperazin-1-yl]benzoate?
The InChIKey is ONVAQEXMWHBBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N3O3/c1-2-41-29(39)23-12-14-24(15-13-23)38-20-18-37(19-21-38)17-7-16-31(30(40)36-22-32(33,34)35)27-10-5-3-8-25(27)26-9-4-6-11-28(26)31/h3-6,8-15H,2,7,16-22H2,1H3,(H,36,40).
What are the key properties of ethyl 4-[4-[3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl]piperazin-1-yl]benzoate?
ethyl 4-[4-[3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl]piperazin-1-yl]benzoate has a molecular weight of 565.64 g/mol, XLogP of 5.41, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl]piperazin-1-yl]benzoate is sourced from PubChem (CID 22180539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).