1-[5,5-bis(4-fluorophenyl)pentyl]piperazine-2-carboxamide

C22H27F2N3O — CID 15087729

IUPAC1-[5,5-bis(4-fluorophenyl)pentyl]piperazine-2-carboxamide
SMILESNC(=O)C1CNCCN1CCCCC(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C22H27F2N3O/c23-18-8-4-16(5-9-18)20(17-6-10-19(24)11-7-17)3-1-2-13-27-14-12-26-15-21(27)22(25)28/h4-11,20-21,26H,1-3,12-15H2,(H2,25,28)
InChIKeyCFBSWLQCXLBXIA-UHFFFAOYSA-N
MW387.47 g/mol
LogP3.03
Rot. Bonds8

About 1-[5,5-bis(4-fluorophenyl)pentyl]piperazine-2-carboxamide

1-[5,5-bis(4-fluorophenyl)pentyl]piperazine-2-carboxamide (PubChem CID 15087729) has the molecular formula C22H27F2N3O and a molecular weight of 387.47 g/mol. Its IUPAC name is 1-[5,5-bis(4-fluorophenyl)pentyl]piperazine-2-carboxamide.

Molecular Properties

Compound Name1-[5,5-bis(4-fluorophenyl)pentyl]piperazine-2-carboxamide
PubChem CID15087729
Molecular FormulaC22H27F2N3O
Molecular Weight387.47 g/mol
Exact Mass387.21
IUPAC Name1-[5,5-bis(4-fluorophenyl)pentyl]piperazine-2-carboxamide
SMILESNC(=O)C1CNCCN1CCCCC(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C22H27F2N3O/c23-18-8-4-16(5-9-18)20(17-6-10-19(24)11-7-17)3-1-2-13-27-14-12-26-15-21(27)22(25)28/h4-11,20-21,26H,1-3,12-15H2,(H2,25,28)
InChIKeyCFBSWLQCXLBXIA-UHFFFAOYSA-N
XLogP3.03
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[5,5-bis(4-fluorophenyl)pentyl]piperazine-2-carboxamide?
The IUPAC name of 1-[5,5-bis(4-fluorophenyl)pentyl]piperazine-2-carboxamide (CID 15087729) is 1-[5,5-bis(4-fluorophenyl)pentyl]piperazine-2-carboxamide.
What is the SMILES notation for 1-[5,5-bis(4-fluorophenyl)pentyl]piperazine-2-carboxamide?
The canonical SMILES for 1-[5,5-bis(4-fluorophenyl)pentyl]piperazine-2-carboxamide is NC(=O)C1CNCCN1CCCCC(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 1-[5,5-bis(4-fluorophenyl)pentyl]piperazine-2-carboxamide?
The InChIKey is CFBSWLQCXLBXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N3O/c23-18-8-4-16(5-9-18)20(17-6-10-19(24)11-7-17)3-1-2-13-27-14-12-26-15-21(27)22(25)28/h4-11,20-21,26H,1-3,12-15H2,(H2,25,28).
What are the key properties of 1-[5,5-bis(4-fluorophenyl)pentyl]piperazine-2-carboxamide?
1-[5,5-bis(4-fluorophenyl)pentyl]piperazine-2-carboxamide has a molecular weight of 387.47 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5,5-bis(4-fluorophenyl)pentyl]piperazine-2-carboxamide is sourced from PubChem (CID 15087729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).