1-(3,5-dichloro-4-methoxyphenyl)-4-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperazine

C23H22Cl2FN3O — CID 21186141

IUPAC1-(3,5-dichloro-4-methoxyphenyl)-4-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperazine
SMILESCOc1c(Cl)cc(N2CCN(Cc3cncc(-c4ccc(F)cc4)c3)CC2)cc1Cl
InChIInChI=1S/C23H22Cl2FN3O/c1-30-23-21(24)11-20(12-22(23)25)29-8-6-28(7-9-29)15-16-10-18(14-27-13-16)17-2-4-19(26)5-3-17/h2-5,10-14H,6-9,15H2,1H3
InChIKeyMUDIMERDBCTQKH-UHFFFAOYSA-N
MW446.35 g/mol
LogP5.53
Rot. Bonds5

About 1-(3,5-dichloro-4-methoxyphenyl)-4-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperazine

1-(3,5-dichloro-4-methoxyphenyl)-4-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperazine (PubChem CID 21186141) has the molecular formula C23H22Cl2FN3O and a molecular weight of 446.35 g/mol. Its IUPAC name is 1-(3,5-dichloro-4-methoxyphenyl)-4-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperazine.

Molecular Properties

Compound Name1-(3,5-dichloro-4-methoxyphenyl)-4-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperazine
PubChem CID21186141
Molecular FormulaC23H22Cl2FN3O
Molecular Weight446.35 g/mol
Exact Mass445.11
IUPAC Name1-(3,5-dichloro-4-methoxyphenyl)-4-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperazine
SMILESCOc1c(Cl)cc(N2CCN(Cc3cncc(-c4ccc(F)cc4)c3)CC2)cc1Cl
InChIInChI=1S/C23H22Cl2FN3O/c1-30-23-21(24)11-20(12-22(23)25)29-8-6-28(7-9-29)15-16-10-18(14-27-13-16)17-2-4-19(26)5-3-17/h2-5,10-14H,6-9,15H2,1H3
InChIKeyMUDIMERDBCTQKH-UHFFFAOYSA-N
XLogP5.53
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.35
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichloro-4-methoxyphenyl)-4-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperazine?
The IUPAC name of 1-(3,5-dichloro-4-methoxyphenyl)-4-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperazine (CID 21186141) is 1-(3,5-dichloro-4-methoxyphenyl)-4-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperazine.
What is the SMILES notation for 1-(3,5-dichloro-4-methoxyphenyl)-4-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperazine?
The canonical SMILES for 1-(3,5-dichloro-4-methoxyphenyl)-4-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperazine is COc1c(Cl)cc(N2CCN(Cc3cncc(-c4ccc(F)cc4)c3)CC2)cc1Cl.
What is the InChIKey of 1-(3,5-dichloro-4-methoxyphenyl)-4-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperazine?
The InChIKey is MUDIMERDBCTQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2FN3O/c1-30-23-21(24)11-20(12-22(23)25)29-8-6-28(7-9-29)15-16-10-18(14-27-13-16)17-2-4-19(26)5-3-17/h2-5,10-14H,6-9,15H2,1H3.
What are the key properties of 1-(3,5-dichloro-4-methoxyphenyl)-4-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperazine?
1-(3,5-dichloro-4-methoxyphenyl)-4-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperazine has a molecular weight of 446.35 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichloro-4-methoxyphenyl)-4-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperazine is sourced from PubChem (CID 21186141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).