2-[4-[[3-[4-[[4-(2-fluorophenyl)piperazin-1-yl]iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid

C27H33FN6O3 — CID 70117625

IUPAC2-[4-[[3-[4-[[4-(2-fluorophenyl)piperazin-1-yl]iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC2CC(c3ccc(C=NN4CCN(c5ccccc5F)CC4)cc3)=NO2)CC1
InChIInChI=1S/C27H33FN6O3/c28-24-3-1-2-4-26(24)33-13-15-34(16-14-33)29-18-21-5-7-22(8-6-21)25-17-23(37-30-25)19-31-9-11-32(12-10-31)20-27(35)36/h1-8,18,23H,9-17,19-20H2,(H,35,36)
InChIKeyXJDCXZXFIIXLQU-UHFFFAOYSA-N
MW508.60 g/mol
LogP2.18
Rot. Bonds8

About 2-[4-[[3-[4-[[4-(2-fluorophenyl)piperazin-1-yl]iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid

2-[4-[[3-[4-[[4-(2-fluorophenyl)piperazin-1-yl]iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid (PubChem CID 70117625) has the molecular formula C27H33FN6O3 and a molecular weight of 508.60 g/mol. Its IUPAC name is 2-[4-[[3-[4-[[4-(2-fluorophenyl)piperazin-1-yl]iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-[4-[[4-(2-fluorophenyl)piperazin-1-yl]iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid
PubChem CID70117625
Molecular FormulaC27H33FN6O3
Molecular Weight508.60 g/mol
Exact Mass508.26
IUPAC Name2-[4-[[3-[4-[[4-(2-fluorophenyl)piperazin-1-yl]iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC2CC(c3ccc(C=NN4CCN(c5ccccc5F)CC4)cc3)=NO2)CC1
InChIInChI=1S/C27H33FN6O3/c28-24-3-1-2-4-26(24)33-13-15-34(16-14-33)29-18-21-5-7-22(8-6-21)25-17-23(37-30-25)19-31-9-11-32(12-10-31)20-27(35)36/h1-8,18,23H,9-17,19-20H2,(H,35,36)
InChIKeyXJDCXZXFIIXLQU-UHFFFAOYSA-N
XLogP2.18
TPSA84.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.60
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[4-[[4-(2-fluorophenyl)piperazin-1-yl]iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[[3-[4-[[4-(2-fluorophenyl)piperazin-1-yl]iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid (CID 70117625) is 2-[4-[[3-[4-[[4-(2-fluorophenyl)piperazin-1-yl]iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[3-[4-[[4-(2-fluorophenyl)piperazin-1-yl]iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[3-[4-[[4-(2-fluorophenyl)piperazin-1-yl]iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid is O=C(O)CN1CCN(CC2CC(c3ccc(C=NN4CCN(c5ccccc5F)CC4)cc3)=NO2)CC1.
What is the InChIKey of 2-[4-[[3-[4-[[4-(2-fluorophenyl)piperazin-1-yl]iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid?
The InChIKey is XJDCXZXFIIXLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN6O3/c28-24-3-1-2-4-26(24)33-13-15-34(16-14-33)29-18-21-5-7-22(8-6-21)25-17-23(37-30-25)19-31-9-11-32(12-10-31)20-27(35)36/h1-8,18,23H,9-17,19-20H2,(H,35,36).
What are the key properties of 2-[4-[[3-[4-[[4-(2-fluorophenyl)piperazin-1-yl]iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid?
2-[4-[[3-[4-[[4-(2-fluorophenyl)piperazin-1-yl]iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid has a molecular weight of 508.60 g/mol, XLogP of 2.18, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[4-[[4-(2-fluorophenyl)piperazin-1-yl]iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 70117625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).