1-[4-[3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]-2,4-dimethylpentan-2-yl]-4-(2-methoxyethyl)piperazine

C22H43F2N3O2 — CID 177178475

IUPAC1-[4-[3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]-2,4-dimethylpentan-2-yl]-4-(2-methoxyethyl)piperazine
SMILESCOCCN1CCN(C(C)(C)CC(C)(C)C2CCN(CCOC)CC2(F)F)CC1
InChIInChI=1S/C22H43F2N3O2/c1-20(2,19-7-8-26(14-16-29-6)18-22(19,23)24)17-21(3,4)27-11-9-25(10-12-27)13-15-28-5/h19H,7-18H2,1-6H3
InChIKeyNIBZHPODQNODFG-UHFFFAOYSA-N
MW419.60 g/mol
LogP3.05
Rot. Bonds10

About 1-[4-[3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]-2,4-dimethylpentan-2-yl]-4-(2-methoxyethyl)piperazine

1-[4-[3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]-2,4-dimethylpentan-2-yl]-4-(2-methoxyethyl)piperazine (PubChem CID 177178475) has the molecular formula C22H43F2N3O2 and a molecular weight of 419.60 g/mol. Its IUPAC name is 1-[4-[3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]-2,4-dimethylpentan-2-yl]-4-(2-methoxyethyl)piperazine.

Molecular Properties

Compound Name1-[4-[3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]-2,4-dimethylpentan-2-yl]-4-(2-methoxyethyl)piperazine
PubChem CID177178475
Molecular FormulaC22H43F2N3O2
Molecular Weight419.60 g/mol
Exact Mass419.33
IUPAC Name1-[4-[3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]-2,4-dimethylpentan-2-yl]-4-(2-methoxyethyl)piperazine
SMILESCOCCN1CCN(C(C)(C)CC(C)(C)C2CCN(CCOC)CC2(F)F)CC1
InChIInChI=1S/C22H43F2N3O2/c1-20(2,19-7-8-26(14-16-29-6)18-22(19,23)24)17-21(3,4)27-11-9-25(10-12-27)13-15-28-5/h19H,7-18H2,1-6H3
InChIKeyNIBZHPODQNODFG-UHFFFAOYSA-N
XLogP3.05
TPSA28.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.60
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]-2,4-dimethylpentan-2-yl]-4-(2-methoxyethyl)piperazine?
The IUPAC name of 1-[4-[3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]-2,4-dimethylpentan-2-yl]-4-(2-methoxyethyl)piperazine (CID 177178475) is 1-[4-[3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]-2,4-dimethylpentan-2-yl]-4-(2-methoxyethyl)piperazine.
What is the SMILES notation for 1-[4-[3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]-2,4-dimethylpentan-2-yl]-4-(2-methoxyethyl)piperazine?
The canonical SMILES for 1-[4-[3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]-2,4-dimethylpentan-2-yl]-4-(2-methoxyethyl)piperazine is COCCN1CCN(C(C)(C)CC(C)(C)C2CCN(CCOC)CC2(F)F)CC1.
What is the InChIKey of 1-[4-[3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]-2,4-dimethylpentan-2-yl]-4-(2-methoxyethyl)piperazine?
The InChIKey is NIBZHPODQNODFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43F2N3O2/c1-20(2,19-7-8-26(14-16-29-6)18-22(19,23)24)17-21(3,4)27-11-9-25(10-12-27)13-15-28-5/h19H,7-18H2,1-6H3.
What are the key properties of 1-[4-[3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]-2,4-dimethylpentan-2-yl]-4-(2-methoxyethyl)piperazine?
1-[4-[3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]-2,4-dimethylpentan-2-yl]-4-(2-methoxyethyl)piperazine has a molecular weight of 419.60 g/mol, XLogP of 3.05, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]-2,4-dimethylpentan-2-yl]-4-(2-methoxyethyl)piperazine is sourced from PubChem (CID 177178475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).