1-[1-(4-fluorophenyl)-2-[4-[4-(2-propan-2-yloxynaphthalen-1-yl)butyl]piperazin-1-yl]ethyl]-4-propan-2-ylpiperazine

C36H51FN4O — CID 22318636

IUPAC1-[1-(4-fluorophenyl)-2-[4-[4-(2-propan-2-yloxynaphthalen-1-yl)butyl]piperazin-1-yl]ethyl]-4-propan-2-ylpiperazine
SMILESCC(C)Oc1ccc2ccccc2c1CCCCN1CCN(CC(c2ccc(F)cc2)N2CCN(C(C)C)CC2)CC1
InChIInChI=1S/C36H51FN4O/c1-28(2)40-23-25-41(26-24-40)35(31-12-15-32(37)16-13-31)27-39-21-19-38(20-22-39)18-8-7-11-34-33-10-6-5-9-30(33)14-17-36(34)42-29(3)4/h5-6,9-10,12-17,28-29,35H,7-8,11,18-27H2,1-4H3
InChIKeyLXYNSRGSZRHNAF-UHFFFAOYSA-N
MW574.83 g/mol
LogP6.47
Rot. Bonds12

About 1-[1-(4-fluorophenyl)-2-[4-[4-(2-propan-2-yloxynaphthalen-1-yl)butyl]piperazin-1-yl]ethyl]-4-propan-2-ylpiperazine

1-[1-(4-fluorophenyl)-2-[4-[4-(2-propan-2-yloxynaphthalen-1-yl)butyl]piperazin-1-yl]ethyl]-4-propan-2-ylpiperazine (PubChem CID 22318636) has the molecular formula C36H51FN4O and a molecular weight of 574.83 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)-2-[4-[4-(2-propan-2-yloxynaphthalen-1-yl)butyl]piperazin-1-yl]ethyl]-4-propan-2-ylpiperazine.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)-2-[4-[4-(2-propan-2-yloxynaphthalen-1-yl)butyl]piperazin-1-yl]ethyl]-4-propan-2-ylpiperazine
PubChem CID22318636
Molecular FormulaC36H51FN4O
Molecular Weight574.83 g/mol
Exact Mass574.40
IUPAC Name1-[1-(4-fluorophenyl)-2-[4-[4-(2-propan-2-yloxynaphthalen-1-yl)butyl]piperazin-1-yl]ethyl]-4-propan-2-ylpiperazine
SMILESCC(C)Oc1ccc2ccccc2c1CCCCN1CCN(CC(c2ccc(F)cc2)N2CCN(C(C)C)CC2)CC1
InChIInChI=1S/C36H51FN4O/c1-28(2)40-23-25-41(26-24-40)35(31-12-15-32(37)16-13-31)27-39-21-19-38(20-22-39)18-8-7-11-34-33-10-6-5-9-30(33)14-17-36(34)42-29(3)4/h5-6,9-10,12-17,28-29,35H,7-8,11,18-27H2,1-4H3
InChIKeyLXYNSRGSZRHNAF-UHFFFAOYSA-N
XLogP6.47
TPSA22.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.83
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[1-(4-fluorophenyl)-2-[4-[4-(2-propan-2-yloxynaphthalen-1-yl)butyl]piperazin-1-yl]ethyl]-4-propan-2-ylpiperazine?
The IUPAC name of 1-[1-(4-fluorophenyl)-2-[4-[4-(2-propan-2-yloxynaphthalen-1-yl)butyl]piperazin-1-yl]ethyl]-4-propan-2-ylpiperazine (CID 22318636) is 1-[1-(4-fluorophenyl)-2-[4-[4-(2-propan-2-yloxynaphthalen-1-yl)butyl]piperazin-1-yl]ethyl]-4-propan-2-ylpiperazine.
What is the SMILES notation for 1-[1-(4-fluorophenyl)-2-[4-[4-(2-propan-2-yloxynaphthalen-1-yl)butyl]piperazin-1-yl]ethyl]-4-propan-2-ylpiperazine?
The canonical SMILES for 1-[1-(4-fluorophenyl)-2-[4-[4-(2-propan-2-yloxynaphthalen-1-yl)butyl]piperazin-1-yl]ethyl]-4-propan-2-ylpiperazine is CC(C)Oc1ccc2ccccc2c1CCCCN1CCN(CC(c2ccc(F)cc2)N2CCN(C(C)C)CC2)CC1.
What is the InChIKey of 1-[1-(4-fluorophenyl)-2-[4-[4-(2-propan-2-yloxynaphthalen-1-yl)butyl]piperazin-1-yl]ethyl]-4-propan-2-ylpiperazine?
The InChIKey is LXYNSRGSZRHNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51FN4O/c1-28(2)40-23-25-41(26-24-40)35(31-12-15-32(37)16-13-31)27-39-21-19-38(20-22-39)18-8-7-11-34-33-10-6-5-9-30(33)14-17-36(34)42-29(3)4/h5-6,9-10,12-17,28-29,35H,7-8,11,18-27H2,1-4H3.
What are the key properties of 1-[1-(4-fluorophenyl)-2-[4-[4-(2-propan-2-yloxynaphthalen-1-yl)butyl]piperazin-1-yl]ethyl]-4-propan-2-ylpiperazine?
1-[1-(4-fluorophenyl)-2-[4-[4-(2-propan-2-yloxynaphthalen-1-yl)butyl]piperazin-1-yl]ethyl]-4-propan-2-ylpiperazine has a molecular weight of 574.83 g/mol, XLogP of 6.47, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)-2-[4-[4-(2-propan-2-yloxynaphthalen-1-yl)butyl]piperazin-1-yl]ethyl]-4-propan-2-ylpiperazine is sourced from PubChem (CID 22318636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).