3,3-dimethyl-4-[2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetyl]piperazin-2-one

C20H25F3N4O3 — CID 24791681

IUPAC3,3-dimethyl-4-[2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetyl]piperazin-2-one
SMILESCC1(C)C(=O)NCCN1C(=O)CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H25F3N4O3/c1-19(2)18(30)25-7-9-27(19)16(28)11-15-17(29)24-6-8-26(15)12-13-4-3-5-14(10-13)20(21,22)23/h3-5,10,15H,6-9,11-12H2,1-2H3,(H,24,29)(H,25,30)
InChIKeyYHPDQGYRHSADBS-UHFFFAOYSA-N
MW426.44 g/mol
LogP1.13
Rot. Bonds4

About 3,3-dimethyl-4-[2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetyl]piperazin-2-one

3,3-dimethyl-4-[2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetyl]piperazin-2-one (PubChem CID 24791681) has the molecular formula C20H25F3N4O3 and a molecular weight of 426.44 g/mol. Its IUPAC name is 3,3-dimethyl-4-[2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetyl]piperazin-2-one.

Molecular Properties

Compound Name3,3-dimethyl-4-[2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetyl]piperazin-2-one
PubChem CID24791681
Molecular FormulaC20H25F3N4O3
Molecular Weight426.44 g/mol
Exact Mass426.19
IUPAC Name3,3-dimethyl-4-[2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetyl]piperazin-2-one
SMILESCC1(C)C(=O)NCCN1C(=O)CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H25F3N4O3/c1-19(2)18(30)25-7-9-27(19)16(28)11-15-17(29)24-6-8-26(15)12-13-4-3-5-14(10-13)20(21,22)23/h3-5,10,15H,6-9,11-12H2,1-2H3,(H,24,29)(H,25,30)
InChIKeyYHPDQGYRHSADBS-UHFFFAOYSA-N
XLogP1.13
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-[2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetyl]piperazin-2-one?
The IUPAC name of 3,3-dimethyl-4-[2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetyl]piperazin-2-one (CID 24791681) is 3,3-dimethyl-4-[2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetyl]piperazin-2-one.
What is the SMILES notation for 3,3-dimethyl-4-[2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetyl]piperazin-2-one?
The canonical SMILES for 3,3-dimethyl-4-[2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetyl]piperazin-2-one is CC1(C)C(=O)NCCN1C(=O)CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3,3-dimethyl-4-[2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetyl]piperazin-2-one?
The InChIKey is YHPDQGYRHSADBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4O3/c1-19(2)18(30)25-7-9-27(19)16(28)11-15-17(29)24-6-8-26(15)12-13-4-3-5-14(10-13)20(21,22)23/h3-5,10,15H,6-9,11-12H2,1-2H3,(H,24,29)(H,25,30).
What are the key properties of 3,3-dimethyl-4-[2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetyl]piperazin-2-one?
3,3-dimethyl-4-[2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetyl]piperazin-2-one has a molecular weight of 426.44 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-[2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetyl]piperazin-2-one is sourced from PubChem (CID 24791681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).