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

C28H61F2N3O2 — CID 177178474

IUPAC1-[4-[3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]-2,4-dimethylpentan-2-yl]-4-(2-methoxyethyl)piperazine;ethane
SMILESCC.CC.CC.COCCN1CCN(C(C)(C)CC(C)(C)C2CCN(CCOC)CC2(F)F)CC1
InChIInChI=1S/C22H43F2N3O2.3C2H6/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;3*1-2/h19H,7-18H2,1-6H3;3*1-2H3
InChIKeyVGLJDNRBEVIESA-UHFFFAOYSA-N
MW509.81 g/mol
LogP6.13
Rot. Bonds10

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

1-[4-[3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]-2,4-dimethylpentan-2-yl]-4-(2-methoxyethyl)piperazine;ethane (PubChem CID 177178474) has the molecular formula C28H61F2N3O2 and a molecular weight of 509.81 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;ethane.

Molecular Properties

Compound Name1-[4-[3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]-2,4-dimethylpentan-2-yl]-4-(2-methoxyethyl)piperazine;ethane
PubChem CID177178474
Molecular FormulaC28H61F2N3O2
Molecular Weight509.81 g/mol
Exact Mass509.47
IUPAC Name1-[4-[3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]-2,4-dimethylpentan-2-yl]-4-(2-methoxyethyl)piperazine;ethane
SMILESCC.CC.CC.COCCN1CCN(C(C)(C)CC(C)(C)C2CCN(CCOC)CC2(F)F)CC1
InChIInChI=1S/C22H43F2N3O2.3C2H6/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;3*1-2/h19H,7-18H2,1-6H3;3*1-2H3
InChIKeyVGLJDNRBEVIESA-UHFFFAOYSA-N
XLogP6.13
TPSA28.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.81
LogP ≤ 56.13
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;ethane?
The IUPAC name of 1-[4-[3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]-2,4-dimethylpentan-2-yl]-4-(2-methoxyethyl)piperazine;ethane (CID 177178474) is 1-[4-[3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]-2,4-dimethylpentan-2-yl]-4-(2-methoxyethyl)piperazine;ethane.
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;ethane?
The canonical SMILES for 1-[4-[3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]-2,4-dimethylpentan-2-yl]-4-(2-methoxyethyl)piperazine;ethane is CC.CC.CC.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;ethane?
The InChIKey is VGLJDNRBEVIESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43F2N3O2.3C2H6/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;3*1-2/h19H,7-18H2,1-6H3;3*1-2H3.
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;ethane?
1-[4-[3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]-2,4-dimethylpentan-2-yl]-4-(2-methoxyethyl)piperazine;ethane has a molecular weight of 509.81 g/mol, XLogP of 6.13, 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;ethane is sourced from PubChem (CID 177178474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).