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

C27H37FN2O2 — CID 44577859

IUPACethyl 5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanoate
SMILESCCOC(=O)C(CCCN1CCN(Cc2ccc(F)cc2)CC1)(c1ccccc1)C(C)C
InChIInChI=1S/C27H37FN2O2/c1-4-32-26(31)27(22(2)3,24-9-6-5-7-10-24)15-8-16-29-17-19-30(20-18-29)21-23-11-13-25(28)14-12-23/h5-7,9-14,22H,4,8,15-21H2,1-3H3
InChIKeyMUDXHQMNYAEHIV-UHFFFAOYSA-N
MW440.60 g/mol
LogP4.88
Rot. Bonds10

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

ethyl 5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanoate (PubChem CID 44577859) has the molecular formula C27H37FN2O2 and a molecular weight of 440.60 g/mol. Its IUPAC name is ethyl 5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanoate.

Molecular Properties

Compound Nameethyl 5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanoate
PubChem CID44577859
Molecular FormulaC27H37FN2O2
Molecular Weight440.60 g/mol
Exact Mass440.28
IUPAC Nameethyl 5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanoate
SMILESCCOC(=O)C(CCCN1CCN(Cc2ccc(F)cc2)CC1)(c1ccccc1)C(C)C
InChIInChI=1S/C27H37FN2O2/c1-4-32-26(31)27(22(2)3,24-9-6-5-7-10-24)15-8-16-29-17-19-30(20-18-29)21-23-11-13-25(28)14-12-23/h5-7,9-14,22H,4,8,15-21H2,1-3H3
InChIKeyMUDXHQMNYAEHIV-UHFFFAOYSA-N
XLogP4.88
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.60
LogP ≤ 54.88
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)methyl]piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanoate?
The IUPAC name of ethyl 5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanoate (CID 44577859) is ethyl 5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanoate.
What is the SMILES notation for ethyl 5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanoate?
The canonical SMILES for ethyl 5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanoate is CCOC(=O)C(CCCN1CCN(Cc2ccc(F)cc2)CC1)(c1ccccc1)C(C)C.
What is the InChIKey of ethyl 5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanoate?
The InChIKey is MUDXHQMNYAEHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37FN2O2/c1-4-32-26(31)27(22(2)3,24-9-6-5-7-10-24)15-8-16-29-17-19-30(20-18-29)21-23-11-13-25(28)14-12-23/h5-7,9-14,22H,4,8,15-21H2,1-3H3.
What are the key properties of ethyl 5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanoate?
ethyl 5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanoate has a molecular weight of 440.60 g/mol, XLogP of 4.88, 10 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)methyl]piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanoate is sourced from PubChem (CID 44577859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).