1-[4-(4-tert-butylpiperazine-1-carbonyl)piperidin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one

C32H43F2N3O2 — CID 24794809

IUPAC1-[4-(4-tert-butylpiperazine-1-carbonyl)piperidin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one
SMILESCC(C)(C)N1CCN(C(=O)C2CCN(C(=O)CCCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C32H43F2N3O2/c1-32(2,3)37-22-20-36(21-23-37)31(39)26-16-18-35(19-17-26)30(38)7-5-4-6-29(24-8-12-27(33)13-9-24)25-10-14-28(34)15-11-25/h8-15,26,29H,4-7,16-23H2,1-3H3
InChIKeyJNQBXZLXOUKGPA-UHFFFAOYSA-N
MW539.71 g/mol
LogP5.84
Rot. Bonds8

About 1-[4-(4-tert-butylpiperazine-1-carbonyl)piperidin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one

1-[4-(4-tert-butylpiperazine-1-carbonyl)piperidin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one (PubChem CID 24794809) has the molecular formula C32H43F2N3O2 and a molecular weight of 539.71 g/mol. Its IUPAC name is 1-[4-(4-tert-butylpiperazine-1-carbonyl)piperidin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one.

Molecular Properties

Compound Name1-[4-(4-tert-butylpiperazine-1-carbonyl)piperidin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one
PubChem CID24794809
Molecular FormulaC32H43F2N3O2
Molecular Weight539.71 g/mol
Exact Mass539.33
IUPAC Name1-[4-(4-tert-butylpiperazine-1-carbonyl)piperidin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one
SMILESCC(C)(C)N1CCN(C(=O)C2CCN(C(=O)CCCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C32H43F2N3O2/c1-32(2,3)37-22-20-36(21-23-37)31(39)26-16-18-35(19-17-26)30(38)7-5-4-6-29(24-8-12-27(33)13-9-24)25-10-14-28(34)15-11-25/h8-15,26,29H,4-7,16-23H2,1-3H3
InChIKeyJNQBXZLXOUKGPA-UHFFFAOYSA-N
XLogP5.84
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.71
LogP ≤ 55.84
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 1-[4-(4-tert-butylpiperazine-1-carbonyl)piperidin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one?
The IUPAC name of 1-[4-(4-tert-butylpiperazine-1-carbonyl)piperidin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one (CID 24794809) is 1-[4-(4-tert-butylpiperazine-1-carbonyl)piperidin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one.
What is the SMILES notation for 1-[4-(4-tert-butylpiperazine-1-carbonyl)piperidin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one?
The canonical SMILES for 1-[4-(4-tert-butylpiperazine-1-carbonyl)piperidin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one is CC(C)(C)N1CCN(C(=O)C2CCN(C(=O)CCCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)CC1.
What is the InChIKey of 1-[4-(4-tert-butylpiperazine-1-carbonyl)piperidin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one?
The InChIKey is JNQBXZLXOUKGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43F2N3O2/c1-32(2,3)37-22-20-36(21-23-37)31(39)26-16-18-35(19-17-26)30(38)7-5-4-6-29(24-8-12-27(33)13-9-24)25-10-14-28(34)15-11-25/h8-15,26,29H,4-7,16-23H2,1-3H3.
What are the key properties of 1-[4-(4-tert-butylpiperazine-1-carbonyl)piperidin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one?
1-[4-(4-tert-butylpiperazine-1-carbonyl)piperidin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one has a molecular weight of 539.71 g/mol, XLogP of 5.84, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-tert-butylpiperazine-1-carbonyl)piperidin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one is sourced from PubChem (CID 24794809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).