2-(2,2-difluoroethyl)-1-[2-methyl-2-[4-propan-2-yl-3-(trifluoromethyl)piperazin-1-yl]propyl]-4-propan-2-ylpiperazine

C21H39F5N4 — CID 146439850

IUPAC2-(2,2-difluoroethyl)-1-[2-methyl-2-[4-propan-2-yl-3-(trifluoromethyl)piperazin-1-yl]propyl]-4-propan-2-ylpiperazine
SMILESCC(C)N1CCN(CC(C)(C)N2CCN(C(C)C)C(C(F)(F)F)C2)C(CC(F)F)C1
InChIInChI=1S/C21H39F5N4/c1-15(2)27-7-8-28(17(12-27)11-19(22)23)14-20(5,6)29-9-10-30(16(3)4)18(13-29)21(24,25)26/h15-19H,7-14H2,1-6H3
InChIKeyZHGDLZVLPPSRTO-UHFFFAOYSA-N
MW442.56 g/mol
LogP3.77
Rot. Bonds7

About 2-(2,2-difluoroethyl)-1-[2-methyl-2-[4-propan-2-yl-3-(trifluoromethyl)piperazin-1-yl]propyl]-4-propan-2-ylpiperazine

2-(2,2-difluoroethyl)-1-[2-methyl-2-[4-propan-2-yl-3-(trifluoromethyl)piperazin-1-yl]propyl]-4-propan-2-ylpiperazine (PubChem CID 146439850) has the molecular formula C21H39F5N4 and a molecular weight of 442.56 g/mol. Its IUPAC name is 2-(2,2-difluoroethyl)-1-[2-methyl-2-[4-propan-2-yl-3-(trifluoromethyl)piperazin-1-yl]propyl]-4-propan-2-ylpiperazine.

Molecular Properties

Compound Name2-(2,2-difluoroethyl)-1-[2-methyl-2-[4-propan-2-yl-3-(trifluoromethyl)piperazin-1-yl]propyl]-4-propan-2-ylpiperazine
PubChem CID146439850
Molecular FormulaC21H39F5N4
Molecular Weight442.56 g/mol
Exact Mass442.31
IUPAC Name2-(2,2-difluoroethyl)-1-[2-methyl-2-[4-propan-2-yl-3-(trifluoromethyl)piperazin-1-yl]propyl]-4-propan-2-ylpiperazine
SMILESCC(C)N1CCN(CC(C)(C)N2CCN(C(C)C)C(C(F)(F)F)C2)C(CC(F)F)C1
InChIInChI=1S/C21H39F5N4/c1-15(2)27-7-8-28(17(12-27)11-19(22)23)14-20(5,6)29-9-10-30(16(3)4)18(13-29)21(24,25)26/h15-19H,7-14H2,1-6H3
InChIKeyZHGDLZVLPPSRTO-UHFFFAOYSA-N
XLogP3.77
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(2,2-difluoroethyl)-1-[2-methyl-2-[4-propan-2-yl-3-(trifluoromethyl)piperazin-1-yl]propyl]-4-propan-2-ylpiperazine with MolForge

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Related Compounds

4-propan-2-yl-1-propyl-2-(trifluoromethyl)piperazine
CID 170569304
1-propan-2-yl-2-(trifluoromethyl)aziridine
CID 166046410
(2S)-1-propan-2-yl-2-(trifluoromethyl)azetidine
CID 146615150
1,2-dimethyl-4-[2-methyl-1-[(2S)-1-methyl-4-propan-2-ylpiperazin-2-yl]propan-2-yl]piperazine
CID 167093808
(2S)-2-(methoxymethyl)-1,4-di(propan-2-yl)piperazine
CID 169016330
1-[3-(2,2-difluoroethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one
CID 135165412
1-[4-propan-2-yl-2-(trifluoromethyl)piperazin-1-yl]ethanone
CID 146395138
(2S)-4-propan-2-yl-1-[3-(4-propan-2-yloxycyclohexyl)propyl]-2-(trifluoromethyl)piperazine
CID 170372986
1,2,4-tri(propan-2-yl)piperazine
CID 58977477
4-tert-butyl-1-propan-2-yl-2-(trifluoromethyl)piperidine
CID 163750936
1-[1-(2,2-dimethylpropyl)azetidin-3-yl]-4-propan-2-ylpiperazine
CID 146180125
(2R)-2-(difluoromethyl)-1-ethyl-4-propan-2-ylpiperazine;ethane
CID 172575447

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethyl)-1-[2-methyl-2-[4-propan-2-yl-3-(trifluoromethyl)piperazin-1-yl]propyl]-4-propan-2-ylpiperazine?
The IUPAC name of 2-(2,2-difluoroethyl)-1-[2-methyl-2-[4-propan-2-yl-3-(trifluoromethyl)piperazin-1-yl]propyl]-4-propan-2-ylpiperazine (CID 146439850) is 2-(2,2-difluoroethyl)-1-[2-methyl-2-[4-propan-2-yl-3-(trifluoromethyl)piperazin-1-yl]propyl]-4-propan-2-ylpiperazine.
What is the SMILES notation for 2-(2,2-difluoroethyl)-1-[2-methyl-2-[4-propan-2-yl-3-(trifluoromethyl)piperazin-1-yl]propyl]-4-propan-2-ylpiperazine?
The canonical SMILES for 2-(2,2-difluoroethyl)-1-[2-methyl-2-[4-propan-2-yl-3-(trifluoromethyl)piperazin-1-yl]propyl]-4-propan-2-ylpiperazine is CC(C)N1CCN(CC(C)(C)N2CCN(C(C)C)C(C(F)(F)F)C2)C(CC(F)F)C1.
What is the InChIKey of 2-(2,2-difluoroethyl)-1-[2-methyl-2-[4-propan-2-yl-3-(trifluoromethyl)piperazin-1-yl]propyl]-4-propan-2-ylpiperazine?
The InChIKey is ZHGDLZVLPPSRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39F5N4/c1-15(2)27-7-8-28(17(12-27)11-19(22)23)14-20(5,6)29-9-10-30(16(3)4)18(13-29)21(24,25)26/h15-19H,7-14H2,1-6H3.
What are the key properties of 2-(2,2-difluoroethyl)-1-[2-methyl-2-[4-propan-2-yl-3-(trifluoromethyl)piperazin-1-yl]propyl]-4-propan-2-ylpiperazine?
2-(2,2-difluoroethyl)-1-[2-methyl-2-[4-propan-2-yl-3-(trifluoromethyl)piperazin-1-yl]propyl]-4-propan-2-ylpiperazine has a molecular weight of 442.56 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethyl)-1-[2-methyl-2-[4-propan-2-yl-3-(trifluoromethyl)piperazin-1-yl]propyl]-4-propan-2-ylpiperazine is sourced from PubChem (CID 146439850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).