5-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-[4-[(Z)-hydroxyiminomethyl]phenyl]-2-propan-2-ylpentanenitrile

C27H35FN4O2 — CID 87888010

IUPAC5-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-[4-[(Z)-hydroxyiminomethyl]phenyl]-2-propan-2-ylpentanenitrile
SMILESCC(C)C(C#N)(CCCN1CCN(CCOc2ccc(F)cc2)CC1)c1ccc(/C=N\O)cc1
InChIInChI=1S/C27H35FN4O2/c1-22(2)27(21-29,24-6-4-23(5-7-24)20-30-33)12-3-13-31-14-16-32(17-15-31)18-19-34-26-10-8-25(28)9-11-26/h4-11,20,22,33H,3,12-19H2,1-2H3/b30-20-
InChIKeyZKFHLUBCPSGLQC-COEJQBHMSA-N
MW466.60 g/mol
LogP4.53
Rot. Bonds11

About 5-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-[4-[(Z)-hydroxyiminomethyl]phenyl]-2-propan-2-ylpentanenitrile

5-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-[4-[(Z)-hydroxyiminomethyl]phenyl]-2-propan-2-ylpentanenitrile (PubChem CID 87888010) has the molecular formula C27H35FN4O2 and a molecular weight of 466.60 g/mol. Its IUPAC name is 5-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-[4-[(Z)-hydroxyiminomethyl]phenyl]-2-propan-2-ylpentanenitrile.

Molecular Properties

Compound Name5-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-[4-[(Z)-hydroxyiminomethyl]phenyl]-2-propan-2-ylpentanenitrile
PubChem CID87888010
Molecular FormulaC27H35FN4O2
Molecular Weight466.60 g/mol
Exact Mass466.27
IUPAC Name5-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-[4-[(Z)-hydroxyiminomethyl]phenyl]-2-propan-2-ylpentanenitrile
SMILESCC(C)C(C#N)(CCCN1CCN(CCOc2ccc(F)cc2)CC1)c1ccc(/C=N\O)cc1
InChIInChI=1S/C27H35FN4O2/c1-22(2)27(21-29,24-6-4-23(5-7-24)20-30-33)12-3-13-31-14-16-32(17-15-31)18-19-34-26-10-8-25(28)9-11-26/h4-11,20,22,33H,3,12-19H2,1-2H3/b30-20-
InChIKeyZKFHLUBCPSGLQC-COEJQBHMSA-N
XLogP4.53
TPSA72.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.60
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-[4-[(Z)-hydroxyiminomethyl]phenyl]-2-propan-2-ylpentanenitrile?
The IUPAC name of 5-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-[4-[(Z)-hydroxyiminomethyl]phenyl]-2-propan-2-ylpentanenitrile (CID 87888010) is 5-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-[4-[(Z)-hydroxyiminomethyl]phenyl]-2-propan-2-ylpentanenitrile.
What is the SMILES notation for 5-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-[4-[(Z)-hydroxyiminomethyl]phenyl]-2-propan-2-ylpentanenitrile?
The canonical SMILES for 5-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-[4-[(Z)-hydroxyiminomethyl]phenyl]-2-propan-2-ylpentanenitrile is CC(C)C(C#N)(CCCN1CCN(CCOc2ccc(F)cc2)CC1)c1ccc(/C=N\O)cc1.
What is the InChIKey of 5-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-[4-[(Z)-hydroxyiminomethyl]phenyl]-2-propan-2-ylpentanenitrile?
The InChIKey is ZKFHLUBCPSGLQC-COEJQBHMSA-N. The full InChI is InChI=1S/C27H35FN4O2/c1-22(2)27(21-29,24-6-4-23(5-7-24)20-30-33)12-3-13-31-14-16-32(17-15-31)18-19-34-26-10-8-25(28)9-11-26/h4-11,20,22,33H,3,12-19H2,1-2H3/b30-20-.
What are the key properties of 5-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-[4-[(Z)-hydroxyiminomethyl]phenyl]-2-propan-2-ylpentanenitrile?
5-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-[4-[(Z)-hydroxyiminomethyl]phenyl]-2-propan-2-ylpentanenitrile has a molecular weight of 466.60 g/mol, XLogP of 4.53, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-[4-[(Z)-hydroxyiminomethyl]phenyl]-2-propan-2-ylpentanenitrile is sourced from PubChem (CID 87888010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).