[1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-yl] acetate

C31H36F2N2O2S — CID 3072708

IUPAC[1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-yl] acetate
SMILESCC(=O)OC(CSc1ccccc1)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C31H36F2N2O2S/c1-24(36)37-29(23-38-30-6-3-2-4-7-30)22-35-20-18-34(19-21-35)17-5-8-31(25-9-13-27(32)14-10-25)26-11-15-28(33)16-12-26/h2-4,6-7,9-16,29,31H,5,8,17-23H2,1H3
InChIKeyRBGYRZGPRRMUNF-UHFFFAOYSA-N
MW538.70 g/mol
LogP6.22
Rot. Bonds12

About [1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-yl] acetate

[1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-yl] acetate (PubChem CID 3072708) has the molecular formula C31H36F2N2O2S and a molecular weight of 538.70 g/mol. Its IUPAC name is [1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-yl] acetate.

Molecular Properties

Compound Name[1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-yl] acetate
PubChem CID3072708
Molecular FormulaC31H36F2N2O2S
Molecular Weight538.70 g/mol
Exact Mass538.25
IUPAC Name[1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-yl] acetate
SMILESCC(=O)OC(CSc1ccccc1)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C31H36F2N2O2S/c1-24(36)37-29(23-38-30-6-3-2-4-7-30)22-35-20-18-34(19-21-35)17-5-8-31(25-9-13-27(32)14-10-25)26-11-15-28(33)16-12-26/h2-4,6-7,9-16,29,31H,5,8,17-23H2,1H3
InChIKeyRBGYRZGPRRMUNF-UHFFFAOYSA-N
XLogP6.22
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.70
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-phenylsulfanylpropan-2-yl] acetate?
The IUPAC name of [1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-yl] acetate (CID 3072708) is [1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-yl] acetate.
What is the SMILES notation for [1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-yl] acetate?
The canonical SMILES for [1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-yl] acetate is CC(=O)OC(CSc1ccccc1)CN1CCN(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-phenylsulfanylpropan-2-yl] acetate?
The InChIKey is RBGYRZGPRRMUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N2O2S/c1-24(36)37-29(23-38-30-6-3-2-4-7-30)22-35-20-18-34(19-21-35)17-5-8-31(25-9-13-27(32)14-10-25)26-11-15-28(33)16-12-26/h2-4,6-7,9-16,29,31H,5,8,17-23H2,1H3.
What are the key properties of [1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-yl] acetate?
[1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-yl] acetate has a molecular weight of 538.70 g/mol, XLogP of 6.22, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-yl] acetate is sourced from PubChem (CID 3072708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).