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

C28H34FN5O3 — CID 70119037

IUPAC2-[4-[[3-[4-[2-(2-fluorophenyl)piperazine-1-carboximidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid
SMILES[H]/N=C(\c1ccc(C2=NOC(CC3CCN(CC(=O)O)CC3)C2)cc1)N1CCNCC1c1ccccc1F
InChIInChI=1S/C28H34FN5O3/c29-24-4-2-1-3-23(24)26-17-31-11-14-34(26)28(30)21-7-5-20(6-8-21)25-16-22(37-32-25)15-19-9-12-33(13-10-19)18-27(35)36/h1-8,19,22,26,30-31H,9-18H2,(H,35,36)/b30-28+
InChIKeyYMLFHRAVBCISLU-SJCQXOIGSA-N
MW507.61 g/mol
LogP3.48
Rot. Bonds7

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

2-[4-[[3-[4-[2-(2-fluorophenyl)piperazine-1-carboximidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid (PubChem CID 70119037) 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)piperazine-1-carboximidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-[4-[2-(2-fluorophenyl)piperazine-1-carboximidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid
PubChem CID70119037
Molecular FormulaC28H34FN5O3
Molecular Weight507.61 g/mol
Exact Mass507.26
IUPAC Name2-[4-[[3-[4-[2-(2-fluorophenyl)piperazine-1-carboximidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid
SMILES[H]/N=C(\c1ccc(C2=NOC(CC3CCN(CC(=O)O)CC3)C2)cc1)N1CCNCC1c1ccccc1F
InChIInChI=1S/C28H34FN5O3/c29-24-4-2-1-3-23(24)26-17-31-11-14-34(26)28(30)21-7-5-20(6-8-21)25-16-22(37-32-25)15-19-9-12-33(13-10-19)18-27(35)36/h1-8,19,22,26,30-31H,9-18H2,(H,35,36)/b30-28+
InChIKeyYMLFHRAVBCISLU-SJCQXOIGSA-N
XLogP3.48
TPSA101.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[4-[2-(2-fluorophenyl)piperazine-1-carboximidoyl]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)piperazine-1-carboximidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid (CID 70119037) is 2-[4-[[3-[4-[2-(2-fluorophenyl)piperazine-1-carboximidoyl]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)piperazine-1-carboximidoyl]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)piperazine-1-carboximidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid is [H]/N=C(\c1ccc(C2=NOC(CC3CCN(CC(=O)O)CC3)C2)cc1)N1CCNCC1c1ccccc1F.
What is the InChIKey of 2-[4-[[3-[4-[2-(2-fluorophenyl)piperazine-1-carboximidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid?
The InChIKey is YMLFHRAVBCISLU-SJCQXOIGSA-N. The full InChI is InChI=1S/C28H34FN5O3/c29-24-4-2-1-3-23(24)26-17-31-11-14-34(26)28(30)21-7-5-20(6-8-21)25-16-22(37-32-25)15-19-9-12-33(13-10-19)18-27(35)36/h1-8,19,22,26,30-31H,9-18H2,(H,35,36)/b30-28+.
What are the key properties of 2-[4-[[3-[4-[2-(2-fluorophenyl)piperazine-1-carboximidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid?
2-[4-[[3-[4-[2-(2-fluorophenyl)piperazine-1-carboximidoyl]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 3.48, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[4-[2-(2-fluorophenyl)piperazine-1-carboximidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 70119037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).