1-(2,3-dimethylbutan-2-yl)-4-[4-[4-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]butyl]piperazine

C22H42F3N3 — CID 134576589

IUPAC1-(2,3-dimethylbutan-2-yl)-4-[4-[4-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]butyl]piperazine
SMILESCC(C)C(C)(C)N1CCN(CCCCC2(C)CCN(CC(F)(F)F)CC2)CC1
InChIInChI=1S/C22H42F3N3/c1-19(2)20(3,4)28-16-14-26(15-17-28)11-7-6-8-21(5)9-12-27(13-10-21)18-22(23,24)25/h19H,6-18H2,1-5H3
InChIKeyGSFLJMFCZVNPRW-UHFFFAOYSA-N
MW405.59 g/mol
LogP4.87
Rot. Bonds8

About 1-(2,3-dimethylbutan-2-yl)-4-[4-[4-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]butyl]piperazine

1-(2,3-dimethylbutan-2-yl)-4-[4-[4-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]butyl]piperazine (PubChem CID 134576589) has the molecular formula C22H42F3N3 and a molecular weight of 405.59 g/mol. Its IUPAC name is 1-(2,3-dimethylbutan-2-yl)-4-[4-[4-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]butyl]piperazine.

Molecular Properties

Compound Name1-(2,3-dimethylbutan-2-yl)-4-[4-[4-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]butyl]piperazine
PubChem CID134576589
Molecular FormulaC22H42F3N3
Molecular Weight405.59 g/mol
Exact Mass405.33
IUPAC Name1-(2,3-dimethylbutan-2-yl)-4-[4-[4-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]butyl]piperazine
SMILESCC(C)C(C)(C)N1CCN(CCCCC2(C)CCN(CC(F)(F)F)CC2)CC1
InChIInChI=1S/C22H42F3N3/c1-19(2)20(3,4)28-16-14-26(15-17-28)11-7-6-8-21(5)9-12-27(13-10-21)18-22(23,24)25/h19H,6-18H2,1-5H3
InChIKeyGSFLJMFCZVNPRW-UHFFFAOYSA-N
XLogP4.87
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.59
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylbutan-2-yl)-4-[4-[4-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]butyl]piperazine?
The IUPAC name of 1-(2,3-dimethylbutan-2-yl)-4-[4-[4-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]butyl]piperazine (CID 134576589) is 1-(2,3-dimethylbutan-2-yl)-4-[4-[4-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]butyl]piperazine.
What is the SMILES notation for 1-(2,3-dimethylbutan-2-yl)-4-[4-[4-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]butyl]piperazine?
The canonical SMILES for 1-(2,3-dimethylbutan-2-yl)-4-[4-[4-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]butyl]piperazine is CC(C)C(C)(C)N1CCN(CCCCC2(C)CCN(CC(F)(F)F)CC2)CC1.
What is the InChIKey of 1-(2,3-dimethylbutan-2-yl)-4-[4-[4-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]butyl]piperazine?
The InChIKey is GSFLJMFCZVNPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42F3N3/c1-19(2)20(3,4)28-16-14-26(15-17-28)11-7-6-8-21(5)9-12-27(13-10-21)18-22(23,24)25/h19H,6-18H2,1-5H3.
What are the key properties of 1-(2,3-dimethylbutan-2-yl)-4-[4-[4-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]butyl]piperazine?
1-(2,3-dimethylbutan-2-yl)-4-[4-[4-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]butyl]piperazine has a molecular weight of 405.59 g/mol, XLogP of 4.87, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylbutan-2-yl)-4-[4-[4-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]butyl]piperazine is sourced from PubChem (CID 134576589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).