1-benzylsulfanyl-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol

C27H30F2N2OS — CID 3072718

IUPAC1-benzylsulfanyl-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol
SMILESOC(CSCc1ccccc1)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C27H30F2N2OS/c28-24-10-6-22(7-11-24)27(23-8-12-25(29)13-9-23)31-16-14-30(15-17-31)18-26(32)20-33-19-21-4-2-1-3-5-21/h1-13,26-27,32H,14-20H2
InChIKeyYALIXOJWFVJMQH-UHFFFAOYSA-N
MW468.61 g/mol
LogP4.97
Rot. Bonds9

About 1-benzylsulfanyl-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol

1-benzylsulfanyl-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol (PubChem CID 3072718) has the molecular formula C27H30F2N2OS and a molecular weight of 468.61 g/mol. Its IUPAC name is 1-benzylsulfanyl-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-benzylsulfanyl-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol
PubChem CID3072718
Molecular FormulaC27H30F2N2OS
Molecular Weight468.61 g/mol
Exact Mass468.20
IUPAC Name1-benzylsulfanyl-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol
SMILESOC(CSCc1ccccc1)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C27H30F2N2OS/c28-24-10-6-22(7-11-24)27(23-8-12-25(29)13-9-23)31-16-14-30(15-17-31)18-26(32)20-33-19-21-4-2-1-3-5-21/h1-13,26-27,32H,14-20H2
InChIKeyYALIXOJWFVJMQH-UHFFFAOYSA-N
XLogP4.97
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.61
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfanyl-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol?
The IUPAC name of 1-benzylsulfanyl-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol (CID 3072718) is 1-benzylsulfanyl-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-benzylsulfanyl-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-benzylsulfanyl-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol is OC(CSCc1ccccc1)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-benzylsulfanyl-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol?
The InChIKey is YALIXOJWFVJMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N2OS/c28-24-10-6-22(7-11-24)27(23-8-12-25(29)13-9-23)31-16-14-30(15-17-31)18-26(32)20-33-19-21-4-2-1-3-5-21/h1-13,26-27,32H,14-20H2.
What are the key properties of 1-benzylsulfanyl-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol?
1-benzylsulfanyl-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol has a molecular weight of 468.61 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfanyl-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 3072718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).