ethyl 6-methylidene-5-[4-[3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl]piperazin-1-yl]cyclohexa-2,4-diene-1-carboxylate

C33H36F3N3O3 — CID 86594989

IUPACethyl 6-methylidene-5-[4-[3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl]piperazin-1-yl]cyclohexa-2,4-diene-1-carboxylate
SMILESC=C1C(N2CCN(CCCC3(C(=O)NCC(F)(F)F)c4ccccc4-c4ccccc43)CC2)=CC=CC1C(=O)OCC
InChIInChI=1S/C33H36F3N3O3/c1-3-42-30(40)24-12-8-15-29(23(24)2)39-20-18-38(19-21-39)17-9-16-32(31(41)37-22-33(34,35)36)27-13-6-4-10-25(27)26-11-5-7-14-28(26)32/h4-8,10-15,24H,2-3,9,16-22H2,1H3,(H,37,41)
InChIKeyAGEBTAIYBMCWHU-UHFFFAOYSA-N
MW579.66 g/mol
LogP5.22
Rot. Bonds9

About ethyl 6-methylidene-5-[4-[3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl]piperazin-1-yl]cyclohexa-2,4-diene-1-carboxylate

ethyl 6-methylidene-5-[4-[3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl]piperazin-1-yl]cyclohexa-2,4-diene-1-carboxylate (PubChem CID 86594989) has the molecular formula C33H36F3N3O3 and a molecular weight of 579.66 g/mol. Its IUPAC name is ethyl 6-methylidene-5-[4-[3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl]piperazin-1-yl]cyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-methylidene-5-[4-[3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl]piperazin-1-yl]cyclohexa-2,4-diene-1-carboxylate
PubChem CID86594989
Molecular FormulaC33H36F3N3O3
Molecular Weight579.66 g/mol
Exact Mass579.27
IUPAC Nameethyl 6-methylidene-5-[4-[3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl]piperazin-1-yl]cyclohexa-2,4-diene-1-carboxylate
SMILESC=C1C(N2CCN(CCCC3(C(=O)NCC(F)(F)F)c4ccccc4-c4ccccc43)CC2)=CC=CC1C(=O)OCC
InChIInChI=1S/C33H36F3N3O3/c1-3-42-30(40)24-12-8-15-29(23(24)2)39-20-18-38(19-21-39)17-9-16-32(31(41)37-22-33(34,35)36)27-13-6-4-10-25(27)26-11-5-7-14-28(26)32/h4-8,10-15,24H,2-3,9,16-22H2,1H3,(H,37,41)
InChIKeyAGEBTAIYBMCWHU-UHFFFAOYSA-N
XLogP5.22
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 ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 6-methylidene-5-[4-[3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl]piperazin-1-yl]cyclohexa-2,4-diene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-methylidene-5-[4-[3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl]piperazin-1-yl]cyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of ethyl 6-methylidene-5-[4-[3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl]piperazin-1-yl]cyclohexa-2,4-diene-1-carboxylate (CID 86594989) is ethyl 6-methylidene-5-[4-[3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl]piperazin-1-yl]cyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for ethyl 6-methylidene-5-[4-[3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl]piperazin-1-yl]cyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for ethyl 6-methylidene-5-[4-[3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl]piperazin-1-yl]cyclohexa-2,4-diene-1-carboxylate is C=C1C(N2CCN(CCCC3(C(=O)NCC(F)(F)F)c4ccccc4-c4ccccc43)CC2)=CC=CC1C(=O)OCC.
What is the InChIKey of ethyl 6-methylidene-5-[4-[3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl]piperazin-1-yl]cyclohexa-2,4-diene-1-carboxylate?
The InChIKey is AGEBTAIYBMCWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F3N3O3/c1-3-42-30(40)24-12-8-15-29(23(24)2)39-20-18-38(19-21-39)17-9-16-32(31(41)37-22-33(34,35)36)27-13-6-4-10-25(27)26-11-5-7-14-28(26)32/h4-8,10-15,24H,2-3,9,16-22H2,1H3,(H,37,41).
What are the key properties of ethyl 6-methylidene-5-[4-[3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl]piperazin-1-yl]cyclohexa-2,4-diene-1-carboxylate?
ethyl 6-methylidene-5-[4-[3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl]piperazin-1-yl]cyclohexa-2,4-diene-1-carboxylate has a molecular weight of 579.66 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methylidene-5-[4-[3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl]piperazin-1-yl]cyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 86594989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).