1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(4-fluorophenyl)propan-1-one

C29H31F3N2O — CID 11113605

IUPAC1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(4-fluorophenyl)propan-1-one
SMILESO=C(CCc1ccc(F)cc1)N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C29H31F3N2O/c30-25-10-3-22(4-11-25)5-16-29(35)34-20-18-33(19-21-34)17-1-2-28(23-6-12-26(31)13-7-23)24-8-14-27(32)15-9-24/h3-4,6-15,28H,1-2,5,16-21H2
InChIKeyMUAYITOFLINYIL-UHFFFAOYSA-N
MW480.57 g/mol
LogP5.79
Rot. Bonds9

About 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(4-fluorophenyl)propan-1-one

1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(4-fluorophenyl)propan-1-one (PubChem CID 11113605) has the molecular formula C29H31F3N2O and a molecular weight of 480.57 g/mol. Its IUPAC name is 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(4-fluorophenyl)propan-1-one.

Molecular Properties

Compound Name1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(4-fluorophenyl)propan-1-one
PubChem CID11113605
Molecular FormulaC29H31F3N2O
Molecular Weight480.57 g/mol
Exact Mass480.24
IUPAC Name1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(4-fluorophenyl)propan-1-one
SMILESO=C(CCc1ccc(F)cc1)N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C29H31F3N2O/c30-25-10-3-22(4-11-25)5-16-29(35)34-20-18-33(19-21-34)17-1-2-28(23-6-12-26(31)13-7-23)24-8-14-27(32)15-9-24/h3-4,6-15,28H,1-2,5,16-21H2
InChIKeyMUAYITOFLINYIL-UHFFFAOYSA-N
XLogP5.79
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.57
LogP ≤ 55.79
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]-3-(4-fluorophenyl)propan-1-one?
The IUPAC name of 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(4-fluorophenyl)propan-1-one (CID 11113605) is 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(4-fluorophenyl)propan-1-one.
What is the SMILES notation for 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(4-fluorophenyl)propan-1-one?
The canonical SMILES for 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(4-fluorophenyl)propan-1-one is O=C(CCc1ccc(F)cc1)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]-3-(4-fluorophenyl)propan-1-one?
The InChIKey is MUAYITOFLINYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N2O/c30-25-10-3-22(4-11-25)5-16-29(35)34-20-18-33(19-21-34)17-1-2-28(23-6-12-26(31)13-7-23)24-8-14-27(32)15-9-24/h3-4,6-15,28H,1-2,5,16-21H2.
What are the key properties of 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(4-fluorophenyl)propan-1-one?
1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(4-fluorophenyl)propan-1-one has a molecular weight of 480.57 g/mol, XLogP of 5.79, 9 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]-3-(4-fluorophenyl)propan-1-one is sourced from PubChem (CID 11113605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).