2-[4-[4-(4-chloro-3-methylphenoxy)butanoyl]piperazin-1-yl]-6-fluorobenzonitrile

C22H23ClFN3O2 — CID 38619089

IUPAC2-[4-[4-(4-chloro-3-methylphenoxy)butanoyl]piperazin-1-yl]-6-fluorobenzonitrile
SMILESCc1cc(OCCCC(=O)N2CCN(c3cccc(F)c3C#N)CC2)ccc1Cl
InChIInChI=1S/C22H23ClFN3O2/c1-16-14-17(7-8-19(16)23)29-13-3-6-22(28)27-11-9-26(10-12-27)21-5-2-4-20(24)18(21)15-25/h2,4-5,7-8,14H,3,6,9-13H2,1H3
InChIKeyYXQVDRQZMZSVEP-UHFFFAOYSA-N
MW415.90 g/mol
LogP4.17
Rot. Bonds6

About 2-[4-[4-(4-chloro-3-methylphenoxy)butanoyl]piperazin-1-yl]-6-fluorobenzonitrile

2-[4-[4-(4-chloro-3-methylphenoxy)butanoyl]piperazin-1-yl]-6-fluorobenzonitrile (PubChem CID 38619089) has the molecular formula C22H23ClFN3O2 and a molecular weight of 415.90 g/mol. Its IUPAC name is 2-[4-[4-(4-chloro-3-methylphenoxy)butanoyl]piperazin-1-yl]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[4-[4-(4-chloro-3-methylphenoxy)butanoyl]piperazin-1-yl]-6-fluorobenzonitrile
PubChem CID38619089
Molecular FormulaC22H23ClFN3O2
Molecular Weight415.90 g/mol
Exact Mass415.15
IUPAC Name2-[4-[4-(4-chloro-3-methylphenoxy)butanoyl]piperazin-1-yl]-6-fluorobenzonitrile
SMILESCc1cc(OCCCC(=O)N2CCN(c3cccc(F)c3C#N)CC2)ccc1Cl
InChIInChI=1S/C22H23ClFN3O2/c1-16-14-17(7-8-19(16)23)29-13-3-6-22(28)27-11-9-26(10-12-27)21-5-2-4-20(24)18(21)15-25/h2,4-5,7-8,14H,3,6,9-13H2,1H3
InChIKeyYXQVDRQZMZSVEP-UHFFFAOYSA-N
XLogP4.17
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-chloro-3-methylphenoxy)butanoyl]piperazin-1-yl]-6-fluorobenzonitrile?
The IUPAC name of 2-[4-[4-(4-chloro-3-methylphenoxy)butanoyl]piperazin-1-yl]-6-fluorobenzonitrile (CID 38619089) is 2-[4-[4-(4-chloro-3-methylphenoxy)butanoyl]piperazin-1-yl]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[4-[4-(4-chloro-3-methylphenoxy)butanoyl]piperazin-1-yl]-6-fluorobenzonitrile?
The canonical SMILES for 2-[4-[4-(4-chloro-3-methylphenoxy)butanoyl]piperazin-1-yl]-6-fluorobenzonitrile is Cc1cc(OCCCC(=O)N2CCN(c3cccc(F)c3C#N)CC2)ccc1Cl.
What is the InChIKey of 2-[4-[4-(4-chloro-3-methylphenoxy)butanoyl]piperazin-1-yl]-6-fluorobenzonitrile?
The InChIKey is YXQVDRQZMZSVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN3O2/c1-16-14-17(7-8-19(16)23)29-13-3-6-22(28)27-11-9-26(10-12-27)21-5-2-4-20(24)18(21)15-25/h2,4-5,7-8,14H,3,6,9-13H2,1H3.
What are the key properties of 2-[4-[4-(4-chloro-3-methylphenoxy)butanoyl]piperazin-1-yl]-6-fluorobenzonitrile?
2-[4-[4-(4-chloro-3-methylphenoxy)butanoyl]piperazin-1-yl]-6-fluorobenzonitrile has a molecular weight of 415.90 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-chloro-3-methylphenoxy)butanoyl]piperazin-1-yl]-6-fluorobenzonitrile is sourced from PubChem (CID 38619089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).