ethyl 4-[5-(4-fluorophenyl)-5-pyridin-3-ylpentyl]-2-methylpiperazine-1-carboxylate

C24H32FN3O2 — CID 15167760

IUPACethyl 4-[5-(4-fluorophenyl)-5-pyridin-3-ylpentyl]-2-methylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CCCCC(c2ccc(F)cc2)c2cccnc2)CC1C
InChIInChI=1S/C24H32FN3O2/c1-3-30-24(29)28-16-15-27(18-19(28)2)14-5-4-8-23(21-7-6-13-26-17-21)20-9-11-22(25)12-10-20/h6-7,9-13,17,19,23H,3-5,8,14-16,18H2,1-2H3
InChIKeySVPWTEIZZAXXQR-UHFFFAOYSA-N
MW413.54 g/mol
LogP4.69
Rot. Bonds8

About ethyl 4-[5-(4-fluorophenyl)-5-pyridin-3-ylpentyl]-2-methylpiperazine-1-carboxylate

ethyl 4-[5-(4-fluorophenyl)-5-pyridin-3-ylpentyl]-2-methylpiperazine-1-carboxylate (PubChem CID 15167760) has the molecular formula C24H32FN3O2 and a molecular weight of 413.54 g/mol. Its IUPAC name is ethyl 4-[5-(4-fluorophenyl)-5-pyridin-3-ylpentyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-(4-fluorophenyl)-5-pyridin-3-ylpentyl]-2-methylpiperazine-1-carboxylate
PubChem CID15167760
Molecular FormulaC24H32FN3O2
Molecular Weight413.54 g/mol
Exact Mass413.25
IUPAC Nameethyl 4-[5-(4-fluorophenyl)-5-pyridin-3-ylpentyl]-2-methylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CCCCC(c2ccc(F)cc2)c2cccnc2)CC1C
InChIInChI=1S/C24H32FN3O2/c1-3-30-24(29)28-16-15-27(18-19(28)2)14-5-4-8-23(21-7-6-13-26-17-21)20-9-11-22(25)12-10-20/h6-7,9-13,17,19,23H,3-5,8,14-16,18H2,1-2H3
InChIKeySVPWTEIZZAXXQR-UHFFFAOYSA-N
XLogP4.69
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-[5-(4-fluorophenyl)-5-pyridin-3-ylpentyl]-2-methylpiperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(4-fluorophenyl)-5-pyridin-3-ylpentyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-[5-(4-fluorophenyl)-5-pyridin-3-ylpentyl]-2-methylpiperazine-1-carboxylate (CID 15167760) is ethyl 4-[5-(4-fluorophenyl)-5-pyridin-3-ylpentyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-(4-fluorophenyl)-5-pyridin-3-ylpentyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[5-(4-fluorophenyl)-5-pyridin-3-ylpentyl]-2-methylpiperazine-1-carboxylate is CCOC(=O)N1CCN(CCCCC(c2ccc(F)cc2)c2cccnc2)CC1C.
What is the InChIKey of ethyl 4-[5-(4-fluorophenyl)-5-pyridin-3-ylpentyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is SVPWTEIZZAXXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN3O2/c1-3-30-24(29)28-16-15-27(18-19(28)2)14-5-4-8-23(21-7-6-13-26-17-21)20-9-11-22(25)12-10-20/h6-7,9-13,17,19,23H,3-5,8,14-16,18H2,1-2H3.
What are the key properties of ethyl 4-[5-(4-fluorophenyl)-5-pyridin-3-ylpentyl]-2-methylpiperazine-1-carboxylate?
ethyl 4-[5-(4-fluorophenyl)-5-pyridin-3-ylpentyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 413.54 g/mol, XLogP of 4.69, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(4-fluorophenyl)-5-pyridin-3-ylpentyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 15167760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).