1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-4-phenylbutan-1-one

C30H34F2N2O — CID 11730467

IUPAC1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-4-phenylbutan-1-one
SMILESO=C(CCCc1ccccc1)N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C30H34F2N2O/c31-27-15-11-25(12-16-27)29(26-13-17-28(32)18-14-26)9-5-19-33-20-22-34(23-21-33)30(35)10-4-8-24-6-2-1-3-7-24/h1-3,6-7,11-18,29H,4-5,8-10,19-23H2
InChIKeyVGBOISIRCIDEGP-UHFFFAOYSA-N
MW476.61 g/mol
LogP6.04
Rot. Bonds10

About 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-4-phenylbutan-1-one

1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-4-phenylbutan-1-one (PubChem CID 11730467) has the molecular formula C30H34F2N2O and a molecular weight of 476.61 g/mol. Its IUPAC name is 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-4-phenylbutan-1-one
PubChem CID11730467
Molecular FormulaC30H34F2N2O
Molecular Weight476.61 g/mol
Exact Mass476.26
IUPAC Name1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-4-phenylbutan-1-one
SMILESO=C(CCCc1ccccc1)N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C30H34F2N2O/c31-27-15-11-25(12-16-27)29(26-13-17-28(32)18-14-26)9-5-19-33-20-22-34(23-21-33)30(35)10-4-8-24-6-2-1-3-7-24/h1-3,6-7,11-18,29H,4-5,8-10,19-23H2
InChIKeyVGBOISIRCIDEGP-UHFFFAOYSA-N
XLogP6.04
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.61
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-4-phenylbutan-1-one?
The IUPAC name of 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-4-phenylbutan-1-one (CID 11730467) is 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-4-phenylbutan-1-one.
What is the SMILES notation for 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-4-phenylbutan-1-one?
The canonical SMILES for 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-4-phenylbutan-1-one is O=C(CCCc1ccccc1)N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-4-phenylbutan-1-one?
The InChIKey is VGBOISIRCIDEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N2O/c31-27-15-11-25(12-16-27)29(26-13-17-28(32)18-14-26)9-5-19-33-20-22-34(23-21-33)30(35)10-4-8-24-6-2-1-3-7-24/h1-3,6-7,11-18,29H,4-5,8-10,19-23H2.
What are the key properties of 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-4-phenylbutan-1-one?
1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-4-phenylbutan-1-one has a molecular weight of 476.61 g/mol, XLogP of 6.04, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-4-phenylbutan-1-one is sourced from PubChem (CID 11730467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).