1-[5-(4-fluorophenyl)pent-4-enyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine

C30H36FN3O3 — CID 69180728

IUPAC1-[5-(4-fluorophenyl)pent-4-enyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine
SMILESCOc1cc(-c2cc(CN3CCN(CCCC=Cc4ccc(F)cc4)CC3)ccn2)cc(OC)c1OC
InChIInChI=1S/C30H36FN3O3/c1-35-28-20-25(21-29(36-2)30(28)37-3)27-19-24(12-13-32-27)22-34-17-15-33(16-18-34)14-6-4-5-7-23-8-10-26(31)11-9-23/h5,7-13,19-21H,4,6,14-18,22H2,1-3H3
InChIKeyLDNZYRBOLAAOBY-UHFFFAOYSA-N
MW505.63 g/mol
LogP5.52
Rot. Bonds11

About 1-[5-(4-fluorophenyl)pent-4-enyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine

1-[5-(4-fluorophenyl)pent-4-enyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine (PubChem CID 69180728) has the molecular formula C30H36FN3O3 and a molecular weight of 505.63 g/mol. Its IUPAC name is 1-[5-(4-fluorophenyl)pent-4-enyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine.

Molecular Properties

Compound Name1-[5-(4-fluorophenyl)pent-4-enyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine
PubChem CID69180728
Molecular FormulaC30H36FN3O3
Molecular Weight505.63 g/mol
Exact Mass505.27
IUPAC Name1-[5-(4-fluorophenyl)pent-4-enyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine
SMILESCOc1cc(-c2cc(CN3CCN(CCCC=Cc4ccc(F)cc4)CC3)ccn2)cc(OC)c1OC
InChIInChI=1S/C30H36FN3O3/c1-35-28-20-25(21-29(36-2)30(28)37-3)27-19-24(12-13-32-27)22-34-17-15-33(16-18-34)14-6-4-5-7-23-8-10-26(31)11-9-23/h5,7-13,19-21H,4,6,14-18,22H2,1-3H3
InChIKeyLDNZYRBOLAAOBY-UHFFFAOYSA-N
XLogP5.52
TPSA47.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.63
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-[5-(4-fluorophenyl)pent-4-enyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine?
The IUPAC name of 1-[5-(4-fluorophenyl)pent-4-enyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine (CID 69180728) is 1-[5-(4-fluorophenyl)pent-4-enyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine.
What is the SMILES notation for 1-[5-(4-fluorophenyl)pent-4-enyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine?
The canonical SMILES for 1-[5-(4-fluorophenyl)pent-4-enyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine is COc1cc(-c2cc(CN3CCN(CCCC=Cc4ccc(F)cc4)CC3)ccn2)cc(OC)c1OC.
What is the InChIKey of 1-[5-(4-fluorophenyl)pent-4-enyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine?
The InChIKey is LDNZYRBOLAAOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN3O3/c1-35-28-20-25(21-29(36-2)30(28)37-3)27-19-24(12-13-32-27)22-34-17-15-33(16-18-34)14-6-4-5-7-23-8-10-26(31)11-9-23/h5,7-13,19-21H,4,6,14-18,22H2,1-3H3.
What are the key properties of 1-[5-(4-fluorophenyl)pent-4-enyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine?
1-[5-(4-fluorophenyl)pent-4-enyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine has a molecular weight of 505.63 g/mol, XLogP of 5.52, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-fluorophenyl)pent-4-enyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine is sourced from PubChem (CID 69180728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).