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

C23H24F2N4S — CID 177381984

IUPAC2-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperazin-1-yl]pyrimidine
SMILESFc1ccc(C(SCCN2CCN(c3ncccn3)CC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C23H24F2N4S/c24-20-6-2-18(3-7-20)22(19-4-8-21(25)9-5-19)30-17-16-28-12-14-29(15-13-28)23-26-10-1-11-27-23/h1-11,22H,12-17H2
InChIKeyKXJFRNNOZOHPAP-UHFFFAOYSA-N
MW426.54 g/mol
LogP4.40
Rot. Bonds7

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

2-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperazin-1-yl]pyrimidine (PubChem CID 177381984) has the molecular formula C23H24F2N4S and a molecular weight of 426.54 g/mol. Its IUPAC name is 2-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperazin-1-yl]pyrimidine
PubChem CID177381984
Molecular FormulaC23H24F2N4S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Name2-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperazin-1-yl]pyrimidine
SMILESFc1ccc(C(SCCN2CCN(c3ncccn3)CC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C23H24F2N4S/c24-20-6-2-18(3-7-20)22(19-4-8-21(25)9-5-19)30-17-16-28-12-14-29(15-13-28)23-26-10-1-11-27-23/h1-11,22H,12-17H2
InChIKeyKXJFRNNOZOHPAP-UHFFFAOYSA-N
XLogP4.40
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 2-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperazin-1-yl]pyrimidine (CID 177381984) is 2-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 2-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperazin-1-yl]pyrimidine is Fc1ccc(C(SCCN2CCN(c3ncccn3)CC2)c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperazin-1-yl]pyrimidine?
The InChIKey is KXJFRNNOZOHPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N4S/c24-20-6-2-18(3-7-20)22(19-4-8-21(25)9-5-19)30-17-16-28-12-14-29(15-13-28)23-26-10-1-11-27-23/h1-11,22H,12-17H2.
What are the key properties of 2-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperazin-1-yl]pyrimidine?
2-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperazin-1-yl]pyrimidine has a molecular weight of 426.54 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 177381984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).