ethyl 2-ethyl-5-[4-[3-(2-fluorophenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate

C31H37FN2O2 — CID 139943290

IUPACethyl 2-ethyl-5-[4-[3-(2-fluorophenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate
SMILESCCOC(=O)C(CC)(CCCN1CCN(c2cccc(-c3ccccc3F)c2)CC1)c1ccccc1
InChIInChI=1S/C31H37FN2O2/c1-3-31(30(35)36-4-2,26-13-6-5-7-14-26)18-11-19-33-20-22-34(23-21-33)27-15-10-12-25(24-27)28-16-8-9-17-29(28)32/h5-10,12-17,24H,3-4,11,18-23H2,1-2H3
InChIKeyITCGJXPDBAWEFF-UHFFFAOYSA-N
MW488.65 g/mol
LogP6.31
Rot. Bonds10

About ethyl 2-ethyl-5-[4-[3-(2-fluorophenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate

ethyl 2-ethyl-5-[4-[3-(2-fluorophenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate (PubChem CID 139943290) has the molecular formula C31H37FN2O2 and a molecular weight of 488.65 g/mol. Its IUPAC name is ethyl 2-ethyl-5-[4-[3-(2-fluorophenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate.

Molecular Properties

Compound Nameethyl 2-ethyl-5-[4-[3-(2-fluorophenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate
PubChem CID139943290
Molecular FormulaC31H37FN2O2
Molecular Weight488.65 g/mol
Exact Mass488.28
IUPAC Nameethyl 2-ethyl-5-[4-[3-(2-fluorophenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate
SMILESCCOC(=O)C(CC)(CCCN1CCN(c2cccc(-c3ccccc3F)c2)CC1)c1ccccc1
InChIInChI=1S/C31H37FN2O2/c1-3-31(30(35)36-4-2,26-13-6-5-7-14-26)18-11-19-33-20-22-34(23-21-33)27-15-10-12-25(24-27)28-16-8-9-17-29(28)32/h5-10,12-17,24H,3-4,11,18-23H2,1-2H3
InChIKeyITCGJXPDBAWEFF-UHFFFAOYSA-N
XLogP6.31
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.65
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-ethyl-5-[4-[3-(3-methylphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate
CID 91085333
methyl 2-ethyl-5-[4-[3-(4-methoxyphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate
CID 139943242
propan-2-yl 5-[4-[3-(4-chlorophenyl)phenyl]piperazin-1-yl]-2-ethyl-2-phenylpentanoate
CID 90973274
propyl 2-methyl-5-[4-[3-(2-methylphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate
CID 91501228
propyl 5-[4-[4-(2-fluorophenyl)phenyl]piperazin-1-yl]-2-methyl-2-phenylpentanoate
CID 139943265
propan-2-yl 2-methyl-5-[4-[3-(2-methylphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate
CID 91415918
propyl 2-methyl-2-phenyl-5-[4-(3-phenylphenyl)piperazin-1-yl]pentanoate
CID 139943243
propyl 5-[4-[3-(4-fluorophenyl)phenyl]piperazin-1-yl]-2-methyl-2-phenylpentanoate
CID 91489162
ethyl 2-methyl-2-phenyl-5-[4-[4-[3-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]pentanoate
CID 91108888
propyl 2-methyl-5-[4-[3-(4-methylphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate
CID 91418187
ethyl 5-[4-(3-methoxyphenyl)piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanoate
CID 46183484
propan-2-yl 2-ethyl-5-[4-[4-(4-fluorophenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate
CID 90947905

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyl-5-[4-[3-(2-fluorophenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate?
The IUPAC name of ethyl 2-ethyl-5-[4-[3-(2-fluorophenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate (CID 139943290) is ethyl 2-ethyl-5-[4-[3-(2-fluorophenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate.
What is the SMILES notation for ethyl 2-ethyl-5-[4-[3-(2-fluorophenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate?
The canonical SMILES for ethyl 2-ethyl-5-[4-[3-(2-fluorophenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate is CCOC(=O)C(CC)(CCCN1CCN(c2cccc(-c3ccccc3F)c2)CC1)c1ccccc1.
What is the InChIKey of ethyl 2-ethyl-5-[4-[3-(2-fluorophenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate?
The InChIKey is ITCGJXPDBAWEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN2O2/c1-3-31(30(35)36-4-2,26-13-6-5-7-14-26)18-11-19-33-20-22-34(23-21-33)27-15-10-12-25(24-27)28-16-8-9-17-29(28)32/h5-10,12-17,24H,3-4,11,18-23H2,1-2H3.
What are the key properties of ethyl 2-ethyl-5-[4-[3-(2-fluorophenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate?
ethyl 2-ethyl-5-[4-[3-(2-fluorophenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate has a molecular weight of 488.65 g/mol, XLogP of 6.31, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethyl-5-[4-[3-(2-fluorophenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate is sourced from PubChem (CID 139943290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).