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

C28H34FN5O3 — CID 70119047

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

2-[4-[[3-[4-[[2-(2-fluorophenyl)piperazin-1-yl]iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid (PubChem CID 70119047) has the molecular formula C28H34FN5O3 and a molecular weight of 507.61 g/mol. Its IUPAC name is 2-[4-[[3-[4-[[2-(2-fluorophenyl)piperazin-1-yl]iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[3-[4-[[2-(2-fluorophenyl)piperazin-1-yl]iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid
• PubChem CID: 70119047
• Molecular Formula: C28H34FN5O3
• Molecular Weight: 507.61 g/mol
• Exact Mass: 507.26
• IUPAC Name: 2-[4-[[3-[4-[[2-(2-fluorophenyl)piperazin-1-yl]iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid
• SMILES: O=C(O)CN1CCC(CC2CC(c3ccc(C=NN4CCNCC4c4ccccc4F)cc3)=NO2)CC1
• InChI: InChI=1S/C28H34FN5O3/c29-25-4-2-1-3-24(25)27-18-30-11-14-34(27)31-17-21-5-7-22(8-6-21)26-16-23(37-32-26)15-20-9-12-33(13-10-20)19-28(35)36/h1-8,17,20,23,27,30H,9-16,18-19H2,(H,35,36)
• InChIKey: XQRCOLVRCXBCMQ-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 89.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.61
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[4-[[2-(2-fluorophenyl)piperazin-1-yl]iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid?

The IUPAC name of 2-[4-[[3-[4-[[2-(2-fluorophenyl)piperazin-1-yl]iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid (CID 70119047) is 2-[4-[[3-[4-[[2-(2-fluorophenyl)piperazin-1-yl]iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[[3-[4-[[2-(2-fluorophenyl)piperazin-1-yl]iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid?

The canonical SMILES for 2-[4-[[3-[4-[[2-(2-fluorophenyl)piperazin-1-yl]iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid is O=C(O)CN1CCC(CC2CC(c3ccc(C=NN4CCNCC4c4ccccc4F)cc3)=NO2)CC1.

What is the InChIKey of 2-[4-[[3-[4-[[2-(2-fluorophenyl)piperazin-1-yl]iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid?

The InChIKey is XQRCOLVRCXBCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN5O3/c29-25-4-2-1-3-24(25)27-18-30-11-14-34(27)31-17-21-5-7-22(8-6-21)26-16-23(37-32-26)15-20-9-12-33(13-10-20)19-28(35)36/h1-8,17,20,23,27,30H,9-16,18-19H2,(H,35,36).

What are the key properties of 2-[4-[[3-[4-[[2-(2-fluorophenyl)piperazin-1-yl]iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid?

2-[4-[[3-[4-[[2-(2-fluorophenyl)piperazin-1-yl]iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid has a molecular weight of 507.61 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3-[4-[[2-(2-fluorophenyl)piperazin-1-yl]iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 70119047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).