1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-[(3R)-1,1-dioxothiolan-3-yl]ethanone

C23H26F2N2O3S — CID 31383484

IUPAC1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-[(3R)-1,1-dioxothiolan-3-yl]ethanone
SMILESO=C(C[C@@H]1CCS(=O)(=O)C1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H26F2N2O3S/c24-20-5-1-18(2-6-20)23(19-3-7-21(25)8-4-19)27-12-10-26(11-13-27)22(28)15-17-9-14-31(29,30)16-17/h1-8,17,23H,9-16H2/t17-/m0/s1
InChIKeyJNSQVAVUKDISPA-KRWDZBQOSA-N
MW448.54 g/mol
LogP3.02
Rot. Bonds5

About 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-[(3R)-1,1-dioxothiolan-3-yl]ethanone

1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-[(3R)-1,1-dioxothiolan-3-yl]ethanone (PubChem CID 31383484) has the molecular formula C23H26F2N2O3S and a molecular weight of 448.54 g/mol. Its IUPAC name is 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-[(3R)-1,1-dioxothiolan-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-[(3R)-1,1-dioxothiolan-3-yl]ethanone
PubChem CID31383484
Molecular FormulaC23H26F2N2O3S
Molecular Weight448.54 g/mol
Exact Mass448.16
IUPAC Name1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-[(3R)-1,1-dioxothiolan-3-yl]ethanone
SMILESO=C(C[C@@H]1CCS(=O)(=O)C1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H26F2N2O3S/c24-20-5-1-18(2-6-20)23(19-3-7-21(25)8-4-19)27-12-10-26(11-13-27)22(28)15-17-9-14-31(29,30)16-17/h1-8,17,23H,9-16H2/t17-/m0/s1
InChIKeyJNSQVAVUKDISPA-KRWDZBQOSA-N
XLogP3.02
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-[(3R)-1,1-dioxothiolan-3-yl]ethanone?
The IUPAC name of 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-[(3R)-1,1-dioxothiolan-3-yl]ethanone (CID 31383484) is 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-[(3R)-1,1-dioxothiolan-3-yl]ethanone.
What is the SMILES notation for 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-[(3R)-1,1-dioxothiolan-3-yl]ethanone?
The canonical SMILES for 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-[(3R)-1,1-dioxothiolan-3-yl]ethanone is O=C(C[C@@H]1CCS(=O)(=O)C1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-[(3R)-1,1-dioxothiolan-3-yl]ethanone?
The InChIKey is JNSQVAVUKDISPA-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H26F2N2O3S/c24-20-5-1-18(2-6-20)23(19-3-7-21(25)8-4-19)27-12-10-26(11-13-27)22(28)15-17-9-14-31(29,30)16-17/h1-8,17,23H,9-16H2/t17-/m0/s1.
What are the key properties of 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-[(3R)-1,1-dioxothiolan-3-yl]ethanone?
1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-[(3R)-1,1-dioxothiolan-3-yl]ethanone has a molecular weight of 448.54 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-[(3R)-1,1-dioxothiolan-3-yl]ethanone is sourced from PubChem (CID 31383484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).