2-[2-[4-[bis(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid

C27H28F2N2O3 — CID 70143947

IUPAC2-[2-[4-[bis(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid
SMILESO=C(O)COCCN1CCN(C(c2ccccc2)(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C27H28F2N2O3/c28-24-10-6-22(7-11-24)27(21-4-2-1-3-5-21,23-8-12-25(29)13-9-23)31-16-14-30(15-17-31)18-19-34-20-26(32)33/h1-13H,14-20H2,(H,32,33)
InChIKeyJPXFUROTCGPGCF-UHFFFAOYSA-N
MW466.53 g/mol
LogP3.98
Rot. Bonds9

About 2-[2-[4-[bis(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid

2-[2-[4-[bis(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid (PubChem CID 70143947) has the molecular formula C27H28F2N2O3 and a molecular weight of 466.53 g/mol. Its IUPAC name is 2-[2-[4-[bis(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[4-[bis(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid
PubChem CID70143947
Molecular FormulaC27H28F2N2O3
Molecular Weight466.53 g/mol
Exact Mass466.21
IUPAC Name2-[2-[4-[bis(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid
SMILESO=C(O)COCCN1CCN(C(c2ccccc2)(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C27H28F2N2O3/c28-24-10-6-22(7-11-24)27(21-4-2-1-3-5-21,23-8-12-25(29)13-9-23)31-16-14-30(15-17-31)18-19-34-20-26(32)33/h1-13H,14-20H2,(H,32,33)
InChIKeyJPXFUROTCGPGCF-UHFFFAOYSA-N
XLogP3.98
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[bis(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid?
The IUPAC name of 2-[2-[4-[bis(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid (CID 70143947) is 2-[2-[4-[bis(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[4-[bis(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[4-[bis(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid is O=C(O)COCCN1CCN(C(c2ccccc2)(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[2-[4-[bis(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid?
The InChIKey is JPXFUROTCGPGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N2O3/c28-24-10-6-22(7-11-24)27(21-4-2-1-3-5-21,23-8-12-25(29)13-9-23)31-16-14-30(15-17-31)18-19-34-20-26(32)33/h1-13H,14-20H2,(H,32,33).
What are the key properties of 2-[2-[4-[bis(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid?
2-[2-[4-[bis(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid has a molecular weight of 466.53 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[bis(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid is sourced from PubChem (CID 70143947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).