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

C30H36F2N2O2S — CID 3072736

IUPAC1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(3-methoxyphenyl)sulfanylpropan-2-ol
SMILESCOc1cccc(SCC(O)CN2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C30H36F2N2O2S/c1-36-28-4-2-5-29(20-28)37-22-27(35)21-34-18-16-33(17-19-34)15-3-6-30(23-7-11-25(31)12-8-23)24-9-13-26(32)14-10-24/h2,4-5,7-14,20,27,30,35H,3,6,15-19,21-22H2,1H3
InChIKeyBQBYTJMWZWDPMV-UHFFFAOYSA-N
MW526.69 g/mol
LogP5.66
Rot. Bonds12

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

1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(3-methoxyphenyl)sulfanylpropan-2-ol (PubChem CID 3072736) has the molecular formula C30H36F2N2O2S and a molecular weight of 526.69 g/mol. Its IUPAC name is 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(3-methoxyphenyl)sulfanylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(3-methoxyphenyl)sulfanylpropan-2-ol
PubChem CID3072736
Molecular FormulaC30H36F2N2O2S
Molecular Weight526.69 g/mol
Exact Mass526.25
IUPAC Name1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(3-methoxyphenyl)sulfanylpropan-2-ol
SMILESCOc1cccc(SCC(O)CN2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C30H36F2N2O2S/c1-36-28-4-2-5-29(20-28)37-22-27(35)21-34-18-16-33(17-19-34)15-3-6-30(23-7-11-25(31)12-8-23)24-9-13-26(32)14-10-24/h2,4-5,7-14,20,27,30,35H,3,6,15-19,21-22H2,1H3
InChIKeyBQBYTJMWZWDPMV-UHFFFAOYSA-N
XLogP5.66
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.69
LogP ≤ 55.66
H-Bond Donors ≤ 51
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-(3-methoxyphenyl)sulfanylpropan-2-ol?
The IUPAC name of 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(3-methoxyphenyl)sulfanylpropan-2-ol (CID 3072736) is 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(3-methoxyphenyl)sulfanylpropan-2-ol.
What is the SMILES notation for 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(3-methoxyphenyl)sulfanylpropan-2-ol?
The canonical SMILES for 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(3-methoxyphenyl)sulfanylpropan-2-ol is COc1cccc(SCC(O)CN2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1.
What is the InChIKey of 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(3-methoxyphenyl)sulfanylpropan-2-ol?
The InChIKey is BQBYTJMWZWDPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F2N2O2S/c1-36-28-4-2-5-29(20-28)37-22-27(35)21-34-18-16-33(17-19-34)15-3-6-30(23-7-11-25(31)12-8-23)24-9-13-26(32)14-10-24/h2,4-5,7-14,20,27,30,35H,3,6,15-19,21-22H2,1H3.
What are the key properties of 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(3-methoxyphenyl)sulfanylpropan-2-ol?
1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(3-methoxyphenyl)sulfanylpropan-2-ol has a molecular weight of 526.69 g/mol, XLogP of 5.66, 12 rotatable bonds, 1 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-(3-methoxyphenyl)sulfanylpropan-2-ol is sourced from PubChem (CID 3072736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).