2-[bis(4-fluorophenyl)methylsulfanyl]-1-(4-propylpiperazin-1-yl)ethanone

C22H26F2N2OS — CID 134148789

IUPAC2-[bis(4-fluorophenyl)methylsulfanyl]-1-(4-propylpiperazin-1-yl)ethanone
SMILESCCCN1CCN(C(=O)CSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H26F2N2OS/c1-2-11-25-12-14-26(15-13-25)21(27)16-28-22(17-3-7-19(23)8-4-17)18-5-9-20(24)10-6-18/h3-10,22H,2,11-16H2,1H3
InChIKeyKCPQKNFQHMMWHA-UHFFFAOYSA-N
MW404.53 g/mol
LogP4.34
Rot. Bonds7

About 2-[bis(4-fluorophenyl)methylsulfanyl]-1-(4-propylpiperazin-1-yl)ethanone

2-[bis(4-fluorophenyl)methylsulfanyl]-1-(4-propylpiperazin-1-yl)ethanone (PubChem CID 134148789) has the molecular formula C22H26F2N2OS and a molecular weight of 404.53 g/mol. Its IUPAC name is 2-[bis(4-fluorophenyl)methylsulfanyl]-1-(4-propylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[bis(4-fluorophenyl)methylsulfanyl]-1-(4-propylpiperazin-1-yl)ethanone
PubChem CID134148789
Molecular FormulaC22H26F2N2OS
Molecular Weight404.53 g/mol
Exact Mass404.17
IUPAC Name2-[bis(4-fluorophenyl)methylsulfanyl]-1-(4-propylpiperazin-1-yl)ethanone
SMILESCCCN1CCN(C(=O)CSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H26F2N2OS/c1-2-11-25-12-14-26(15-13-25)21(27)16-28-22(17-3-7-19(23)8-4-17)18-5-9-20(24)10-6-18/h3-10,22H,2,11-16H2,1H3
InChIKeyKCPQKNFQHMMWHA-UHFFFAOYSA-N
XLogP4.34
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(4-fluorophenyl)methylsulfanyl]-1-(4-propylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[bis(4-fluorophenyl)methylsulfanyl]-1-(4-propylpiperazin-1-yl)ethanone (CID 134148789) is 2-[bis(4-fluorophenyl)methylsulfanyl]-1-(4-propylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[bis(4-fluorophenyl)methylsulfanyl]-1-(4-propylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[bis(4-fluorophenyl)methylsulfanyl]-1-(4-propylpiperazin-1-yl)ethanone is CCCN1CCN(C(=O)CSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[bis(4-fluorophenyl)methylsulfanyl]-1-(4-propylpiperazin-1-yl)ethanone?
The InChIKey is KCPQKNFQHMMWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N2OS/c1-2-11-25-12-14-26(15-13-25)21(27)16-28-22(17-3-7-19(23)8-4-17)18-5-9-20(24)10-6-18/h3-10,22H,2,11-16H2,1H3.
What are the key properties of 2-[bis(4-fluorophenyl)methylsulfanyl]-1-(4-propylpiperazin-1-yl)ethanone?
2-[bis(4-fluorophenyl)methylsulfanyl]-1-(4-propylpiperazin-1-yl)ethanone has a molecular weight of 404.53 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(4-fluorophenyl)methylsulfanyl]-1-(4-propylpiperazin-1-yl)ethanone is sourced from PubChem (CID 134148789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).