ethyl 5-[4-(4-fluorophenyl)piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanoate

C26H35FN2O2 — CID 46183718

IUPACethyl 5-[4-(4-fluorophenyl)piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanoate
SMILESCCOC(=O)C(CCCN1CCN(c2ccc(F)cc2)CC1)(c1ccccc1)C(C)C
InChIInChI=1S/C26H35FN2O2/c1-4-31-25(30)26(21(2)3,22-9-6-5-7-10-22)15-8-16-28-17-19-29(20-18-28)24-13-11-23(27)12-14-24/h5-7,9-14,21H,4,8,15-20H2,1-3H3
InChIKeyJNDMLLXSOLAFEG-UHFFFAOYSA-N
MW426.58 g/mol
LogP4.89
Rot. Bonds9

About ethyl 5-[4-(4-fluorophenyl)piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanoate

ethyl 5-[4-(4-fluorophenyl)piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanoate (PubChem CID 46183718) has the molecular formula C26H35FN2O2 and a molecular weight of 426.58 g/mol. Its IUPAC name is ethyl 5-[4-(4-fluorophenyl)piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanoate.

Molecular Properties

Compound Nameethyl 5-[4-(4-fluorophenyl)piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanoate
PubChem CID46183718
Molecular FormulaC26H35FN2O2
Molecular Weight426.58 g/mol
Exact Mass426.27
IUPAC Nameethyl 5-[4-(4-fluorophenyl)piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanoate
SMILESCCOC(=O)C(CCCN1CCN(c2ccc(F)cc2)CC1)(c1ccccc1)C(C)C
InChIInChI=1S/C26H35FN2O2/c1-4-31-25(30)26(21(2)3,22-9-6-5-7-10-22)15-8-16-28-17-19-29(20-18-28)24-13-11-23(27)12-14-24/h5-7,9-14,21H,4,8,15-20H2,1-3H3
InChIKeyJNDMLLXSOLAFEG-UHFFFAOYSA-N
XLogP4.89
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(4-fluorophenyl)piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanoate?
The IUPAC name of ethyl 5-[4-(4-fluorophenyl)piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanoate (CID 46183718) is ethyl 5-[4-(4-fluorophenyl)piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanoate.
What is the SMILES notation for ethyl 5-[4-(4-fluorophenyl)piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanoate?
The canonical SMILES for ethyl 5-[4-(4-fluorophenyl)piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanoate is CCOC(=O)C(CCCN1CCN(c2ccc(F)cc2)CC1)(c1ccccc1)C(C)C.
What is the InChIKey of ethyl 5-[4-(4-fluorophenyl)piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanoate?
The InChIKey is JNDMLLXSOLAFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN2O2/c1-4-31-25(30)26(21(2)3,22-9-6-5-7-10-22)15-8-16-28-17-19-29(20-18-28)24-13-11-23(27)12-14-24/h5-7,9-14,21H,4,8,15-20H2,1-3H3.
What are the key properties of ethyl 5-[4-(4-fluorophenyl)piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanoate?
ethyl 5-[4-(4-fluorophenyl)piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanoate has a molecular weight of 426.58 g/mol, XLogP of 4.89, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(4-fluorophenyl)piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanoate is sourced from PubChem (CID 46183718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).