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

C29H35F3N4O3 — CID 70201499

IUPAC1-benzyl-3-[2,2-dimethyl-3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(Cc2ccccc2)c(=O)n(CC(C)(C)CN2CCN(c3ccccc3OCC(F)(F)F)CC2)c1=O
InChIInChI=1S/C29H35F3N4O3/c1-22-17-35(18-23-9-5-4-6-10-23)27(38)36(26(22)37)20-28(2,3)19-33-13-15-34(16-14-33)24-11-7-8-12-25(24)39-21-29(30,31)32/h4-12,17H,13-16,18-21H2,1-3H3
InChIKeyMENWQZZFTVTFHY-UHFFFAOYSA-N
MW544.62 g/mol
LogP4.16
Rot. Bonds9

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

1-benzyl-3-[2,2-dimethyl-3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5-methylpyrimidine-2,4-dione (PubChem CID 70201499) has the molecular formula C29H35F3N4O3 and a molecular weight of 544.62 g/mol. Its IUPAC name is 1-benzyl-3-[2,2-dimethyl-3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-benzyl-3-[2,2-dimethyl-3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5-methylpyrimidine-2,4-dione
PubChem CID70201499
Molecular FormulaC29H35F3N4O3
Molecular Weight544.62 g/mol
Exact Mass544.27
IUPAC Name1-benzyl-3-[2,2-dimethyl-3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(Cc2ccccc2)c(=O)n(CC(C)(C)CN2CCN(c3ccccc3OCC(F)(F)F)CC2)c1=O
InChIInChI=1S/C29H35F3N4O3/c1-22-17-35(18-23-9-5-4-6-10-23)27(38)36(26(22)37)20-28(2,3)19-33-13-15-34(16-14-33)24-11-7-8-12-25(24)39-21-29(30,31)32/h4-12,17H,13-16,18-21H2,1-3H3
InChIKeyMENWQZZFTVTFHY-UHFFFAOYSA-N
XLogP4.16
TPSA59.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.62
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[2,2-dimethyl-3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-benzyl-3-[2,2-dimethyl-3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5-methylpyrimidine-2,4-dione (CID 70201499) is 1-benzyl-3-[2,2-dimethyl-3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-benzyl-3-[2,2-dimethyl-3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-benzyl-3-[2,2-dimethyl-3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5-methylpyrimidine-2,4-dione is Cc1cn(Cc2ccccc2)c(=O)n(CC(C)(C)CN2CCN(c3ccccc3OCC(F)(F)F)CC2)c1=O.
What is the InChIKey of 1-benzyl-3-[2,2-dimethyl-3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5-methylpyrimidine-2,4-dione?
The InChIKey is MENWQZZFTVTFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N4O3/c1-22-17-35(18-23-9-5-4-6-10-23)27(38)36(26(22)37)20-28(2,3)19-33-13-15-34(16-14-33)24-11-7-8-12-25(24)39-21-29(30,31)32/h4-12,17H,13-16,18-21H2,1-3H3.
What are the key properties of 1-benzyl-3-[2,2-dimethyl-3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5-methylpyrimidine-2,4-dione?
1-benzyl-3-[2,2-dimethyl-3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5-methylpyrimidine-2,4-dione has a molecular weight of 544.62 g/mol, XLogP of 4.16, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2,2-dimethyl-3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 70201499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).