1-[4,4-bis(4-fluorophenyl)butyl]-4-(3-propan-2-yloxy-2-pyridinyl)piperazine

C28H33F2N3O — CID 54035106

IUPAC1-[4,4-bis(4-fluorophenyl)butyl]-4-(3-propan-2-yloxy-2-pyridinyl)piperazine
SMILESCC(C)Oc1cccnc1N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C28H33F2N3O/c1-21(2)34-27-6-3-15-31-28(27)33-19-17-32(18-20-33)16-4-5-26(22-7-11-24(29)12-8-22)23-9-13-25(30)14-10-23/h3,6-15,21,26H,4-5,16-20H2,1-2H3
InChIKeyLIJJNUROOUWLNS-UHFFFAOYSA-N
MW465.59 g/mol
LogP5.88
Rot. Bonds9

About 1-[4,4-bis(4-fluorophenyl)butyl]-4-(3-propan-2-yloxy-2-pyridinyl)piperazine

1-[4,4-bis(4-fluorophenyl)butyl]-4-(3-propan-2-yloxy-2-pyridinyl)piperazine (PubChem CID 54035106) has the molecular formula C28H33F2N3O and a molecular weight of 465.59 g/mol. Its IUPAC name is 1-[4,4-bis(4-fluorophenyl)butyl]-4-(3-propan-2-yloxy-2-pyridinyl)piperazine.

Molecular Properties

Compound Name1-[4,4-bis(4-fluorophenyl)butyl]-4-(3-propan-2-yloxy-2-pyridinyl)piperazine
PubChem CID54035106
Molecular FormulaC28H33F2N3O
Molecular Weight465.59 g/mol
Exact Mass465.26
IUPAC Name1-[4,4-bis(4-fluorophenyl)butyl]-4-(3-propan-2-yloxy-2-pyridinyl)piperazine
SMILESCC(C)Oc1cccnc1N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C28H33F2N3O/c1-21(2)34-27-6-3-15-31-28(27)33-19-17-32(18-20-33)16-4-5-26(22-7-11-24(29)12-8-22)23-9-13-25(30)14-10-23/h3,6-15,21,26H,4-5,16-20H2,1-2H3
InChIKeyLIJJNUROOUWLNS-UHFFFAOYSA-N
XLogP5.88
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.59
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4,4-bis(4-fluorophenyl)butyl]-4-(3-propan-2-yloxy-2-pyridinyl)piperazine?
The IUPAC name of 1-[4,4-bis(4-fluorophenyl)butyl]-4-(3-propan-2-yloxy-2-pyridinyl)piperazine (CID 54035106) is 1-[4,4-bis(4-fluorophenyl)butyl]-4-(3-propan-2-yloxy-2-pyridinyl)piperazine.
What is the SMILES notation for 1-[4,4-bis(4-fluorophenyl)butyl]-4-(3-propan-2-yloxy-2-pyridinyl)piperazine?
The canonical SMILES for 1-[4,4-bis(4-fluorophenyl)butyl]-4-(3-propan-2-yloxy-2-pyridinyl)piperazine is CC(C)Oc1cccnc1N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4,4-bis(4-fluorophenyl)butyl]-4-(3-propan-2-yloxy-2-pyridinyl)piperazine?
The InChIKey is LIJJNUROOUWLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N3O/c1-21(2)34-27-6-3-15-31-28(27)33-19-17-32(18-20-33)16-4-5-26(22-7-11-24(29)12-8-22)23-9-13-25(30)14-10-23/h3,6-15,21,26H,4-5,16-20H2,1-2H3.
What are the key properties of 1-[4,4-bis(4-fluorophenyl)butyl]-4-(3-propan-2-yloxy-2-pyridinyl)piperazine?
1-[4,4-bis(4-fluorophenyl)butyl]-4-(3-propan-2-yloxy-2-pyridinyl)piperazine has a molecular weight of 465.59 g/mol, XLogP of 5.88, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,4-bis(4-fluorophenyl)butyl]-4-(3-propan-2-yloxy-2-pyridinyl)piperazine is sourced from PubChem (CID 54035106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).