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

C23H44F3N3 — CID 134576560

IUPAC1-(2,3-dimethylbutan-2-yl)-4-[4-[4-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]pentyl]piperazine
SMILESCC(CCCN1CCN(C(C)(C)C(C)C)CC1)C1(C)CCN(CC(F)(F)F)CC1
InChIInChI=1S/C23H44F3N3/c1-19(2)21(4,5)29-16-14-27(15-17-29)11-7-8-20(3)22(6)9-12-28(13-10-22)18-23(24,25)26/h19-20H,7-18H2,1-6H3
InChIKeyCDTQVAGZGPZCRY-UHFFFAOYSA-N
MW419.62 g/mol
LogP5.12
Rot. Bonds8

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

1-(2,3-dimethylbutan-2-yl)-4-[4-[4-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]pentyl]piperazine (PubChem CID 134576560) has the molecular formula C23H44F3N3 and a molecular weight of 419.62 g/mol. Its IUPAC name is 1-(2,3-dimethylbutan-2-yl)-4-[4-[4-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]pentyl]piperazine.

Molecular Properties

Compound Name1-(2,3-dimethylbutan-2-yl)-4-[4-[4-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]pentyl]piperazine
PubChem CID134576560
Molecular FormulaC23H44F3N3
Molecular Weight419.62 g/mol
Exact Mass419.35
IUPAC Name1-(2,3-dimethylbutan-2-yl)-4-[4-[4-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]pentyl]piperazine
SMILESCC(CCCN1CCN(C(C)(C)C(C)C)CC1)C1(C)CCN(CC(F)(F)F)CC1
InChIInChI=1S/C23H44F3N3/c1-19(2)21(4,5)29-16-14-27(15-17-29)11-7-8-20(3)22(6)9-12-28(13-10-22)18-23(24,25)26/h19-20H,7-18H2,1-6H3
InChIKeyCDTQVAGZGPZCRY-UHFFFAOYSA-N
XLogP5.12
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.62
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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]pentyl]piperazine?
The IUPAC name of 1-(2,3-dimethylbutan-2-yl)-4-[4-[4-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]pentyl]piperazine (CID 134576560) is 1-(2,3-dimethylbutan-2-yl)-4-[4-[4-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]pentyl]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]pentyl]piperazine?
The canonical SMILES for 1-(2,3-dimethylbutan-2-yl)-4-[4-[4-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]pentyl]piperazine is CC(CCCN1CCN(C(C)(C)C(C)C)CC1)C1(C)CCN(CC(F)(F)F)CC1.
What is the InChIKey of 1-(2,3-dimethylbutan-2-yl)-4-[4-[4-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]pentyl]piperazine?
The InChIKey is CDTQVAGZGPZCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44F3N3/c1-19(2)21(4,5)29-16-14-27(15-17-29)11-7-8-20(3)22(6)9-12-28(13-10-22)18-23(24,25)26/h19-20H,7-18H2,1-6H3.
What are the key properties of 1-(2,3-dimethylbutan-2-yl)-4-[4-[4-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]pentyl]piperazine?
1-(2,3-dimethylbutan-2-yl)-4-[4-[4-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]pentyl]piperazine has a molecular weight of 419.62 g/mol, XLogP of 5.12, 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]pentyl]piperazine is sourced from PubChem (CID 134576560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).