1-(4-benzylpiperazin-1-yl)-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone

C22H21F3N4O2S — CID 1152583

IUPAC1-(4-benzylpiperazin-1-yl)-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
SMILESO=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H21F3N4O2S/c23-22(24,25)19-13-17(18-7-4-12-31-18)26-21(27-19)32-15-20(30)29-10-8-28(9-11-29)14-16-5-2-1-3-6-16/h1-7,12-13H,8-11,14-15H2
InChIKeyGHBRCOPIOLTTKV-UHFFFAOYSA-N
MW462.50 g/mol
LogP4.19
Rot. Bonds6

About 1-(4-benzylpiperazin-1-yl)-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone

1-(4-benzylpiperazin-1-yl)-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone (PubChem CID 1152583) has the molecular formula C22H21F3N4O2S and a molecular weight of 462.50 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
PubChem CID1152583
Molecular FormulaC22H21F3N4O2S
Molecular Weight462.50 g/mol
Exact Mass462.13
IUPAC Name1-(4-benzylpiperazin-1-yl)-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
SMILESO=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H21F3N4O2S/c23-22(24,25)19-13-17(18-7-4-12-31-18)26-21(27-19)32-15-20(30)29-10-8-28(9-11-29)14-16-5-2-1-3-6-16/h1-7,12-13H,8-11,14-15H2
InChIKeyGHBRCOPIOLTTKV-UHFFFAOYSA-N
XLogP4.19
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone (CID 1152583) is 1-(4-benzylpiperazin-1-yl)-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone is O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?
The InChIKey is GHBRCOPIOLTTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O2S/c23-22(24,25)19-13-17(18-7-4-12-31-18)26-21(27-19)32-15-20(30)29-10-8-28(9-11-29)14-16-5-2-1-3-6-16/h1-7,12-13H,8-11,14-15H2.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?
1-(4-benzylpiperazin-1-yl)-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone has a molecular weight of 462.50 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone is sourced from PubChem (CID 1152583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).