1-benzyl-5-ethyl-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrimidine-2,4-dione

C28H33F3N4O3 — CID 70201571

IUPAC1-benzyl-5-ethyl-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrimidine-2,4-dione
SMILESCCc1cn(Cc2ccccc2)c(=O)n(CCCN2CCN(c3ccccc3OCC(F)(F)F)CC2)c1=O
InChIInChI=1S/C28H33F3N4O3/c1-2-23-20-34(19-22-9-4-3-5-10-22)27(37)35(26(23)36)14-8-13-32-15-17-33(18-16-32)24-11-6-7-12-25(24)38-21-28(29,30)31/h3-7,9-12,20H,2,8,13-19,21H2,1H3
InChIKeyFFLLKYDFJPERKK-UHFFFAOYSA-N
MW530.59 g/mol
LogP3.77
Rot. Bonds10

About 1-benzyl-5-ethyl-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrimidine-2,4-dione

1-benzyl-5-ethyl-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrimidine-2,4-dione (PubChem CID 70201571) has the molecular formula C28H33F3N4O3 and a molecular weight of 530.59 g/mol. Its IUPAC name is 1-benzyl-5-ethyl-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-benzyl-5-ethyl-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrimidine-2,4-dione
PubChem CID70201571
Molecular FormulaC28H33F3N4O3
Molecular Weight530.59 g/mol
Exact Mass530.25
IUPAC Name1-benzyl-5-ethyl-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrimidine-2,4-dione
SMILESCCc1cn(Cc2ccccc2)c(=O)n(CCCN2CCN(c3ccccc3OCC(F)(F)F)CC2)c1=O
InChIInChI=1S/C28H33F3N4O3/c1-2-23-20-34(19-22-9-4-3-5-10-22)27(37)35(26(23)36)14-8-13-32-15-17-33(18-16-32)24-11-6-7-12-25(24)38-21-28(29,30)31/h3-7,9-12,20H,2,8,13-19,21H2,1H3
InChIKeyFFLLKYDFJPERKK-UHFFFAOYSA-N
XLogP3.77
TPSA59.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.59
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-ethyl-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrimidine-2,4-dione?
The IUPAC name of 1-benzyl-5-ethyl-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrimidine-2,4-dione (CID 70201571) is 1-benzyl-5-ethyl-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-benzyl-5-ethyl-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-benzyl-5-ethyl-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrimidine-2,4-dione is CCc1cn(Cc2ccccc2)c(=O)n(CCCN2CCN(c3ccccc3OCC(F)(F)F)CC2)c1=O.
What is the InChIKey of 1-benzyl-5-ethyl-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrimidine-2,4-dione?
The InChIKey is FFLLKYDFJPERKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N4O3/c1-2-23-20-34(19-22-9-4-3-5-10-22)27(37)35(26(23)36)14-8-13-32-15-17-33(18-16-32)24-11-6-7-12-25(24)38-21-28(29,30)31/h3-7,9-12,20H,2,8,13-19,21H2,1H3.
What are the key properties of 1-benzyl-5-ethyl-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrimidine-2,4-dione?
1-benzyl-5-ethyl-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrimidine-2,4-dione has a molecular weight of 530.59 g/mol, XLogP of 3.77, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-ethyl-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrimidine-2,4-dione is sourced from PubChem (CID 70201571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).