tert-butyl 4-[6,6-bis(4-fluorophenyl)hexanoyl]piperazine-1-carboxylate

C27H34F2N2O3 — CID 20828399

IUPACtert-butyl 4-[6,6-bis(4-fluorophenyl)hexanoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)CCCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C27H34F2N2O3/c1-27(2,3)34-26(33)31-18-16-30(17-19-31)25(32)7-5-4-6-24(20-8-12-22(28)13-9-20)21-10-14-23(29)15-11-21/h8-15,24H,4-7,16-19H2,1-3H3
InChIKeyJPUIYTJDHCISHS-UHFFFAOYSA-N
MW472.58 g/mol
LogP5.74
Rot. Bonds7

About tert-butyl 4-[6,6-bis(4-fluorophenyl)hexanoyl]piperazine-1-carboxylate

tert-butyl 4-[6,6-bis(4-fluorophenyl)hexanoyl]piperazine-1-carboxylate (PubChem CID 20828399) has the molecular formula C27H34F2N2O3 and a molecular weight of 472.58 g/mol. Its IUPAC name is tert-butyl 4-[6,6-bis(4-fluorophenyl)hexanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6,6-bis(4-fluorophenyl)hexanoyl]piperazine-1-carboxylate
PubChem CID20828399
Molecular FormulaC27H34F2N2O3
Molecular Weight472.58 g/mol
Exact Mass472.25
IUPAC Nametert-butyl 4-[6,6-bis(4-fluorophenyl)hexanoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)CCCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C27H34F2N2O3/c1-27(2,3)34-26(33)31-18-16-30(17-19-31)25(32)7-5-4-6-24(20-8-12-22(28)13-9-20)21-10-14-23(29)15-11-21/h8-15,24H,4-7,16-19H2,1-3H3
InChIKeyJPUIYTJDHCISHS-UHFFFAOYSA-N
XLogP5.74
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.58
LogP ≤ 55.74
H-Bond Donors ≤ 50
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 tert-butyl 4-[6,6-bis(4-fluorophenyl)hexanoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6,6-bis(4-fluorophenyl)hexanoyl]piperazine-1-carboxylate (CID 20828399) is tert-butyl 4-[6,6-bis(4-fluorophenyl)hexanoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6,6-bis(4-fluorophenyl)hexanoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6,6-bis(4-fluorophenyl)hexanoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)CCCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of tert-butyl 4-[6,6-bis(4-fluorophenyl)hexanoyl]piperazine-1-carboxylate?
The InChIKey is JPUIYTJDHCISHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2N2O3/c1-27(2,3)34-26(33)31-18-16-30(17-19-31)25(32)7-5-4-6-24(20-8-12-22(28)13-9-20)21-10-14-23(29)15-11-21/h8-15,24H,4-7,16-19H2,1-3H3.
What are the key properties of tert-butyl 4-[6,6-bis(4-fluorophenyl)hexanoyl]piperazine-1-carboxylate?
tert-butyl 4-[6,6-bis(4-fluorophenyl)hexanoyl]piperazine-1-carboxylate has a molecular weight of 472.58 g/mol, XLogP of 5.74, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6,6-bis(4-fluorophenyl)hexanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 20828399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).