1-tert-butyl-4-[3-[2-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propyl]cyclobutyl]piperazine

C22H41F3N4 — CID 138669146

IUPAC1-tert-butyl-4-[3-[2-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propyl]cyclobutyl]piperazine
SMILESCC(C)(C)N1CCN(C2CC(CC(C)(C)N3CCN(CC(F)(F)F)CC3)C2)CC1
InChIInChI=1S/C22H41F3N4/c1-20(2,3)28-12-8-27(9-13-28)19-14-18(15-19)16-21(4,5)29-10-6-26(7-11-29)17-22(23,24)25/h18-19H,6-17H2,1-5H3
InChIKeyUMRQJFNMWGKYFP-UHFFFAOYSA-N
MW418.59 g/mol
LogP3.53
Rot. Bonds5

About 1-tert-butyl-4-[3-[2-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propyl]cyclobutyl]piperazine

1-tert-butyl-4-[3-[2-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propyl]cyclobutyl]piperazine (PubChem CID 138669146) has the molecular formula C22H41F3N4 and a molecular weight of 418.59 g/mol. Its IUPAC name is 1-tert-butyl-4-[3-[2-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propyl]cyclobutyl]piperazine.

Molecular Properties

Compound Name1-tert-butyl-4-[3-[2-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propyl]cyclobutyl]piperazine
PubChem CID138669146
Molecular FormulaC22H41F3N4
Molecular Weight418.59 g/mol
Exact Mass418.33
IUPAC Name1-tert-butyl-4-[3-[2-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propyl]cyclobutyl]piperazine
SMILESCC(C)(C)N1CCN(C2CC(CC(C)(C)N3CCN(CC(F)(F)F)CC3)C2)CC1
InChIInChI=1S/C22H41F3N4/c1-20(2,3)28-12-8-27(9-13-28)19-14-18(15-19)16-21(4,5)29-10-6-26(7-11-29)17-22(23,24)25/h18-19H,6-17H2,1-5H3
InChIKeyUMRQJFNMWGKYFP-UHFFFAOYSA-N
XLogP3.53
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.59
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[3-[2-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propyl]cyclobutyl]piperazine?
The IUPAC name of 1-tert-butyl-4-[3-[2-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propyl]cyclobutyl]piperazine (CID 138669146) is 1-tert-butyl-4-[3-[2-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propyl]cyclobutyl]piperazine.
What is the SMILES notation for 1-tert-butyl-4-[3-[2-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propyl]cyclobutyl]piperazine?
The canonical SMILES for 1-tert-butyl-4-[3-[2-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propyl]cyclobutyl]piperazine is CC(C)(C)N1CCN(C2CC(CC(C)(C)N3CCN(CC(F)(F)F)CC3)C2)CC1.
What is the InChIKey of 1-tert-butyl-4-[3-[2-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propyl]cyclobutyl]piperazine?
The InChIKey is UMRQJFNMWGKYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41F3N4/c1-20(2,3)28-12-8-27(9-13-28)19-14-18(15-19)16-21(4,5)29-10-6-26(7-11-29)17-22(23,24)25/h18-19H,6-17H2,1-5H3.
What are the key properties of 1-tert-butyl-4-[3-[2-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propyl]cyclobutyl]piperazine?
1-tert-butyl-4-[3-[2-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propyl]cyclobutyl]piperazine has a molecular weight of 418.59 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[3-[2-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propyl]cyclobutyl]piperazine is sourced from PubChem (CID 138669146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).