1-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperazin-1-yl]propan-2-ol

C22H28F2N2OS — CID 90389439

IUPAC1-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperazin-1-yl]propan-2-ol
SMILESCC(O)CN1CCN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H28F2N2OS/c1-17(27)16-26-12-10-25(11-13-26)14-15-28-22(18-2-6-20(23)7-3-18)19-4-8-21(24)9-5-19/h2-9,17,22,27H,10-16H2,1H3
InChIKeyMQDDJWTVOBHYHX-UHFFFAOYSA-N
MW406.54 g/mol
LogP3.79
Rot. Bonds8

About 1-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperazin-1-yl]propan-2-ol

1-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperazin-1-yl]propan-2-ol (PubChem CID 90389439) has the molecular formula C22H28F2N2OS and a molecular weight of 406.54 g/mol. Its IUPAC name is 1-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperazin-1-yl]propan-2-ol
PubChem CID90389439
Molecular FormulaC22H28F2N2OS
Molecular Weight406.54 g/mol
Exact Mass406.19
IUPAC Name1-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperazin-1-yl]propan-2-ol
SMILESCC(O)CN1CCN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H28F2N2OS/c1-17(27)16-26-12-10-25(11-13-26)14-15-28-22(18-2-6-20(23)7-3-18)19-4-8-21(24)9-5-19/h2-9,17,22,27H,10-16H2,1H3
InChIKeyMQDDJWTVOBHYHX-UHFFFAOYSA-N
XLogP3.79
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.54
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-(2-(Benzhydrylthio)ethyl)piperazin-1-yl)propan-2-ol
CID 90389625
1-(4-(2-(Benzhydrylsulfinyl)ethyl)piperazin-1-yl)propan-2-ol
CID 90389475
1-(4-(2-((Bis(4-fluorophenyl)methyl)sulfinyl)ethyl)piperazin-1-yl)propan-2-ol
CID 90389592
1-(4-(2-((Bis(4-fluorophenyl)methyl)thio)ethyl)piperazin-1-yl)-3-phenylpropan-2-ol
CID 118643966
1-[8-[2-[Bis(4-fluorophenyl)methylsulfinyl]ethyl]-2,8-diazaspiro[4.5]decan-2-yl]propan-2-ol
CID 142590705
1-[(2S,6R)-4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-2,6-dimethylpiperazin-1-yl]-3-phenylpropan-2-ol
CID 142590738
(2R)-1-[(2S,6R)-4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-2,6-dimethylpiperazin-1-yl]propan-2-ol
CID 150357964
1-[(2S,6R)-4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-2,6-dimethylpiperazin-1-yl]propan-2-ol
CID 150357965
(2S)-1-[(2S,6R)-4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-2,6-dimethylpiperazin-1-yl]propan-2-ol
CID 150357966
1-[(2S,6R)-4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]-2,6-dimethylpiperazin-1-yl]propan-2-ol
CID 155769418
1-Piperazineethanol, 4-(4,4-bis(4-fluorophenyl)butyl)-alpha-((phenylthio)methyl)-
CID 3072704
Piperazine 1-(4,4-bis(4-fluorophenyl)butyl)-4-(2-methoxy-3-(phenylthio)propyl)-
CID 3072706

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperazin-1-yl]propan-2-ol?
The IUPAC name of 1-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperazin-1-yl]propan-2-ol (CID 90389439) is 1-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperazin-1-yl]propan-2-ol is CC(O)CN1CCN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperazin-1-yl]propan-2-ol?
The InChIKey is MQDDJWTVOBHYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N2OS/c1-17(27)16-26-12-10-25(11-13-26)14-15-28-22(18-2-6-20(23)7-3-18)19-4-8-21(24)9-5-19/h2-9,17,22,27H,10-16H2,1H3.
What are the key properties of 1-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperazin-1-yl]propan-2-ol?
1-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperazin-1-yl]propan-2-ol has a molecular weight of 406.54 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 90389439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).