1-[4-[4-fluoro-1-(2,4,4-trimethylpentan-2-yl)piperidin-4-yl]-2,4-dimethylpentan-2-yl]-4-methylpiperazine

C25H50FN3 — CID 142390905

IUPAC1-[4-[4-fluoro-1-(2,4,4-trimethylpentan-2-yl)piperidin-4-yl]-2,4-dimethylpentan-2-yl]-4-methylpiperazine
SMILESCN1CCN(C(C)(C)CC(C)(C)C2(F)CCN(C(C)(C)CC(C)(C)C)CC2)CC1
InChIInChI=1S/C25H50FN3/c1-21(2,3)19-23(6,7)28-13-11-25(26,12-14-28)22(4,5)20-24(8,9)29-17-15-27(10)16-18-29/h11-20H2,1-10H3
InChIKeyGRJPRJDWLKDHNU-UHFFFAOYSA-N
MW411.69 g/mol
LogP5.45
Rot. Bonds6

About 1-[4-[4-fluoro-1-(2,4,4-trimethylpentan-2-yl)piperidin-4-yl]-2,4-dimethylpentan-2-yl]-4-methylpiperazine

1-[4-[4-fluoro-1-(2,4,4-trimethylpentan-2-yl)piperidin-4-yl]-2,4-dimethylpentan-2-yl]-4-methylpiperazine (PubChem CID 142390905) has the molecular formula C25H50FN3 and a molecular weight of 411.69 g/mol. Its IUPAC name is 1-[4-[4-fluoro-1-(2,4,4-trimethylpentan-2-yl)piperidin-4-yl]-2,4-dimethylpentan-2-yl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[4-[4-fluoro-1-(2,4,4-trimethylpentan-2-yl)piperidin-4-yl]-2,4-dimethylpentan-2-yl]-4-methylpiperazine
PubChem CID142390905
Molecular FormulaC25H50FN3
Molecular Weight411.69 g/mol
Exact Mass411.40
IUPAC Name1-[4-[4-fluoro-1-(2,4,4-trimethylpentan-2-yl)piperidin-4-yl]-2,4-dimethylpentan-2-yl]-4-methylpiperazine
SMILESCN1CCN(C(C)(C)CC(C)(C)C2(F)CCN(C(C)(C)CC(C)(C)C)CC2)CC1
InChIInChI=1S/C25H50FN3/c1-21(2,3)19-23(6,7)28-13-11-25(26,12-14-28)22(4,5)20-24(8,9)29-17-15-27(10)16-18-29/h11-20H2,1-10H3
InChIKeyGRJPRJDWLKDHNU-UHFFFAOYSA-N
XLogP5.45
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.69
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-fluoro-1-(2,4,4-trimethylpentan-2-yl)piperidin-4-yl]-2,4-dimethylpentan-2-yl]-4-methylpiperazine?
The IUPAC name of 1-[4-[4-fluoro-1-(2,4,4-trimethylpentan-2-yl)piperidin-4-yl]-2,4-dimethylpentan-2-yl]-4-methylpiperazine (CID 142390905) is 1-[4-[4-fluoro-1-(2,4,4-trimethylpentan-2-yl)piperidin-4-yl]-2,4-dimethylpentan-2-yl]-4-methylpiperazine.
What is the SMILES notation for 1-[4-[4-fluoro-1-(2,4,4-trimethylpentan-2-yl)piperidin-4-yl]-2,4-dimethylpentan-2-yl]-4-methylpiperazine?
The canonical SMILES for 1-[4-[4-fluoro-1-(2,4,4-trimethylpentan-2-yl)piperidin-4-yl]-2,4-dimethylpentan-2-yl]-4-methylpiperazine is CN1CCN(C(C)(C)CC(C)(C)C2(F)CCN(C(C)(C)CC(C)(C)C)CC2)CC1.
What is the InChIKey of 1-[4-[4-fluoro-1-(2,4,4-trimethylpentan-2-yl)piperidin-4-yl]-2,4-dimethylpentan-2-yl]-4-methylpiperazine?
The InChIKey is GRJPRJDWLKDHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50FN3/c1-21(2,3)19-23(6,7)28-13-11-25(26,12-14-28)22(4,5)20-24(8,9)29-17-15-27(10)16-18-29/h11-20H2,1-10H3.
What are the key properties of 1-[4-[4-fluoro-1-(2,4,4-trimethylpentan-2-yl)piperidin-4-yl]-2,4-dimethylpentan-2-yl]-4-methylpiperazine?
1-[4-[4-fluoro-1-(2,4,4-trimethylpentan-2-yl)piperidin-4-yl]-2,4-dimethylpentan-2-yl]-4-methylpiperazine has a molecular weight of 411.69 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-fluoro-1-(2,4,4-trimethylpentan-2-yl)piperidin-4-yl]-2,4-dimethylpentan-2-yl]-4-methylpiperazine is sourced from PubChem (CID 142390905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).