1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(4-methylphenyl)sulfanylpropan-2-ol

C30H36F2N2OS — CID 3072714

IUPAC1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(4-methylphenyl)sulfanylpropan-2-ol
SMILESCc1ccc(SCC(O)CN2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C30H36F2N2OS/c1-23-4-14-29(15-5-23)36-22-28(35)21-34-19-17-33(18-20-34)16-2-3-30(24-6-10-26(31)11-7-24)25-8-12-27(32)13-9-25/h4-15,28,30,35H,2-3,16-22H2,1H3
InChIKeyQLHXHOPJRXKCEW-UHFFFAOYSA-N
MW510.69 g/mol
LogP5.96
Rot. Bonds11

About 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(4-methylphenyl)sulfanylpropan-2-ol

1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(4-methylphenyl)sulfanylpropan-2-ol (PubChem CID 3072714) has the molecular formula C30H36F2N2OS and a molecular weight of 510.69 g/mol. Its IUPAC name is 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(4-methylphenyl)sulfanylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(4-methylphenyl)sulfanylpropan-2-ol
PubChem CID3072714
Molecular FormulaC30H36F2N2OS
Molecular Weight510.69 g/mol
Exact Mass510.25
IUPAC Name1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(4-methylphenyl)sulfanylpropan-2-ol
SMILESCc1ccc(SCC(O)CN2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C30H36F2N2OS/c1-23-4-14-29(15-5-23)36-22-28(35)21-34-19-17-33(18-20-34)16-2-3-30(24-6-10-26(31)11-7-24)25-8-12-27(32)13-9-25/h4-15,28,30,35H,2-3,16-22H2,1H3
InChIKeyQLHXHOPJRXKCEW-UHFFFAOYSA-N
XLogP5.96
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.69
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-methylphenyl)sulfanylpropan-2-ol?
The IUPAC name of 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(4-methylphenyl)sulfanylpropan-2-ol (CID 3072714) is 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(4-methylphenyl)sulfanylpropan-2-ol.
What is the SMILES notation for 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(4-methylphenyl)sulfanylpropan-2-ol?
The canonical SMILES for 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(4-methylphenyl)sulfanylpropan-2-ol is Cc1ccc(SCC(O)CN2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(4-methylphenyl)sulfanylpropan-2-ol?
The InChIKey is QLHXHOPJRXKCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F2N2OS/c1-23-4-14-29(15-5-23)36-22-28(35)21-34-19-17-33(18-20-34)16-2-3-30(24-6-10-26(31)11-7-24)25-8-12-27(32)13-9-25/h4-15,28,30,35H,2-3,16-22H2,1H3.
What are the key properties of 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(4-methylphenyl)sulfanylpropan-2-ol?
1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(4-methylphenyl)sulfanylpropan-2-ol has a molecular weight of 510.69 g/mol, XLogP of 5.96, 11 rotatable bonds, 1 hydrogen bond donors, and 4 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-methylphenyl)sulfanylpropan-2-ol is sourced from PubChem (CID 3072714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).