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

C27H33FN6O3 — CID 70117619

IUPAC2-[4-[[3-[4-[4-(2-fluorophenyl)piperazine-1-carboximidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid
SMILES[H]/N=C(\c1ccc(C2=NOC(CN3CCN(CC(=O)O)CC3)C2)cc1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C27H33FN6O3/c28-23-3-1-2-4-25(23)33-13-15-34(16-14-33)27(29)21-7-5-20(6-8-21)24-17-22(37-30-24)18-31-9-11-32(12-10-31)19-26(35)36/h1-8,22,29H,9-19H2,(H,35,36)/b29-27+
InChIKeyHJYWHGJWQAMDBT-ORIPQNMZSA-N
MW508.60 g/mol
LogP2.17
Rot. Bonds7

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

2-[4-[[3-[4-[4-(2-fluorophenyl)piperazine-1-carboximidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid (PubChem CID 70117619) 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)piperazine-1-carboximidoyl]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)piperazine-1-carboximidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid
PubChem CID70117619
Molecular FormulaC27H33FN6O3
Molecular Weight508.60 g/mol
Exact Mass508.26
IUPAC Name2-[4-[[3-[4-[4-(2-fluorophenyl)piperazine-1-carboximidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid
SMILES[H]/N=C(\c1ccc(C2=NOC(CN3CCN(CC(=O)O)CC3)C2)cc1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C27H33FN6O3/c28-23-3-1-2-4-25(23)33-13-15-34(16-14-33)27(29)21-7-5-20(6-8-21)24-17-22(37-30-24)18-31-9-11-32(12-10-31)19-26(35)36/h1-8,22,29H,9-19H2,(H,35,36)/b29-27+
InChIKeyHJYWHGJWQAMDBT-ORIPQNMZSA-N
XLogP2.17
TPSA95.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.60
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[4-(2-fluorophenyl)piperazine-1-carboximidoyl]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)piperazine-1-carboximidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid (CID 70117619) is 2-[4-[[3-[4-[4-(2-fluorophenyl)piperazine-1-carboximidoyl]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)piperazine-1-carboximidoyl]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)piperazine-1-carboximidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid is [H]/N=C(\c1ccc(C2=NOC(CN3CCN(CC(=O)O)CC3)C2)cc1)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of 2-[4-[[3-[4-[4-(2-fluorophenyl)piperazine-1-carboximidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid?
The InChIKey is HJYWHGJWQAMDBT-ORIPQNMZSA-N. The full InChI is InChI=1S/C27H33FN6O3/c28-23-3-1-2-4-25(23)33-13-15-34(16-14-33)27(29)21-7-5-20(6-8-21)24-17-22(37-30-24)18-31-9-11-32(12-10-31)19-26(35)36/h1-8,22,29H,9-19H2,(H,35,36)/b29-27+.
What are the key properties of 2-[4-[[3-[4-[4-(2-fluorophenyl)piperazine-1-carboximidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid?
2-[4-[[3-[4-[4-(2-fluorophenyl)piperazine-1-carboximidoyl]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 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[4-[4-(2-fluorophenyl)piperazine-1-carboximidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 70117619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).