1-[3,3-difluoro-1-(2-propan-2-yloxyethyl)piperidin-4-yl]-4-(2-propan-2-yloxyethyl)piperazine;ethane;1-[4-[[4-(2-ethoxyethyl)piperazin-1-yl]methyl]piperidin-1-yl]propan-2-one

C40H82F2N6O4 — CID 177178642

IUPAC1-[3,3-difluoro-1-(2-propan-2-yloxyethyl)piperidin-4-yl]-4-(2-propan-2-yloxyethyl)piperazine;ethane;1-[4-[[4-(2-ethoxyethyl)piperazin-1-yl]methyl]piperidin-1-yl]propan-2-one
SMILESCC.CC.CC(C)OCCN1CCN(C2CCN(CCOC(C)C)CC2(F)F)CC1.CCOCCN1CCN(CC2CCN(CC(C)=O)CC2)CC1
InChIInChI=1S/C19H37F2N3O2.C17H33N3O2.2C2H6/c1-16(2)25-13-11-22-7-9-24(10-8-22)18-5-6-23(15-19(18,20)21)12-14-26-17(3)4;1-3-22-13-12-18-8-10-20(11-9-18)15-17-4-6-19(7-5-17)14-16(2)21;2*1-2/h16-18H,5-15H2,1-4H3;17H,3-15H2,1-2H3;2*1-2H3
InChIKeyGXVWKSGDODMVHO-UHFFFAOYSA-N
MW749.13 g/mol
LogP5.16
Rot. Bonds17

About 1-[3,3-difluoro-1-(2-propan-2-yloxyethyl)piperidin-4-yl]-4-(2-propan-2-yloxyethyl)piperazine;ethane;1-[4-[[4-(2-ethoxyethyl)piperazin-1-yl]methyl]piperidin-1-yl]propan-2-one

1-[3,3-difluoro-1-(2-propan-2-yloxyethyl)piperidin-4-yl]-4-(2-propan-2-yloxyethyl)piperazine;ethane;1-[4-[[4-(2-ethoxyethyl)piperazin-1-yl]methyl]piperidin-1-yl]propan-2-one (PubChem CID 177178642) has the molecular formula C40H82F2N6O4 and a molecular weight of 749.13 g/mol. Its IUPAC name is 1-[3,3-difluoro-1-(2-propan-2-yloxyethyl)piperidin-4-yl]-4-(2-propan-2-yloxyethyl)piperazine;ethane;1-[4-[[4-(2-ethoxyethyl)piperazin-1-yl]methyl]piperidin-1-yl]propan-2-one.

Molecular Properties

Compound Name1-[3,3-difluoro-1-(2-propan-2-yloxyethyl)piperidin-4-yl]-4-(2-propan-2-yloxyethyl)piperazine;ethane;1-[4-[[4-(2-ethoxyethyl)piperazin-1-yl]methyl]piperidin-1-yl]propan-2-one
PubChem CID177178642
Molecular FormulaC40H82F2N6O4
Molecular Weight749.13 g/mol
Exact Mass748.64
IUPAC Name1-[3,3-difluoro-1-(2-propan-2-yloxyethyl)piperidin-4-yl]-4-(2-propan-2-yloxyethyl)piperazine;ethane;1-[4-[[4-(2-ethoxyethyl)piperazin-1-yl]methyl]piperidin-1-yl]propan-2-one
SMILESCC.CC.CC(C)OCCN1CCN(C2CCN(CCOC(C)C)CC2(F)F)CC1.CCOCCN1CCN(CC2CCN(CC(C)=O)CC2)CC1
InChIInChI=1S/C19H37F2N3O2.C17H33N3O2.2C2H6/c1-16(2)25-13-11-22-7-9-24(10-8-22)18-5-6-23(15-19(18,20)21)12-14-26-17(3)4;1-3-22-13-12-18-8-10-20(11-9-18)15-17-4-6-19(7-5-17)14-16(2)21;2*1-2/h16-18H,5-15H2,1-4H3;17H,3-15H2,1-2H3;2*1-2H3
InChIKeyGXVWKSGDODMVHO-UHFFFAOYSA-N
XLogP5.16
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.13
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-[3,3-difluoro-1-(2-propan-2-yloxyethyl)piperidin-4-yl]-4-(2-propan-2-yloxyethyl)piperazine;ethane;1-[4-[[4-(2-ethoxyethyl)piperazin-1-yl]methyl]piperidin-1-yl]propan-2-one?
The IUPAC name of 1-[3,3-difluoro-1-(2-propan-2-yloxyethyl)piperidin-4-yl]-4-(2-propan-2-yloxyethyl)piperazine;ethane;1-[4-[[4-(2-ethoxyethyl)piperazin-1-yl]methyl]piperidin-1-yl]propan-2-one (CID 177178642) is 1-[3,3-difluoro-1-(2-propan-2-yloxyethyl)piperidin-4-yl]-4-(2-propan-2-yloxyethyl)piperazine;ethane;1-[4-[[4-(2-ethoxyethyl)piperazin-1-yl]methyl]piperidin-1-yl]propan-2-one.
What is the SMILES notation for 1-[3,3-difluoro-1-(2-propan-2-yloxyethyl)piperidin-4-yl]-4-(2-propan-2-yloxyethyl)piperazine;ethane;1-[4-[[4-(2-ethoxyethyl)piperazin-1-yl]methyl]piperidin-1-yl]propan-2-one?
The canonical SMILES for 1-[3,3-difluoro-1-(2-propan-2-yloxyethyl)piperidin-4-yl]-4-(2-propan-2-yloxyethyl)piperazine;ethane;1-[4-[[4-(2-ethoxyethyl)piperazin-1-yl]methyl]piperidin-1-yl]propan-2-one is CC.CC.CC(C)OCCN1CCN(C2CCN(CCOC(C)C)CC2(F)F)CC1.CCOCCN1CCN(CC2CCN(CC(C)=O)CC2)CC1.
What is the InChIKey of 1-[3,3-difluoro-1-(2-propan-2-yloxyethyl)piperidin-4-yl]-4-(2-propan-2-yloxyethyl)piperazine;ethane;1-[4-[[4-(2-ethoxyethyl)piperazin-1-yl]methyl]piperidin-1-yl]propan-2-one?
The InChIKey is GXVWKSGDODMVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37F2N3O2.C17H33N3O2.2C2H6/c1-16(2)25-13-11-22-7-9-24(10-8-22)18-5-6-23(15-19(18,20)21)12-14-26-17(3)4;1-3-22-13-12-18-8-10-20(11-9-18)15-17-4-6-19(7-5-17)14-16(2)21;2*1-2/h16-18H,5-15H2,1-4H3;17H,3-15H2,1-2H3;2*1-2H3.
What are the key properties of 1-[3,3-difluoro-1-(2-propan-2-yloxyethyl)piperidin-4-yl]-4-(2-propan-2-yloxyethyl)piperazine;ethane;1-[4-[[4-(2-ethoxyethyl)piperazin-1-yl]methyl]piperidin-1-yl]propan-2-one?
1-[3,3-difluoro-1-(2-propan-2-yloxyethyl)piperidin-4-yl]-4-(2-propan-2-yloxyethyl)piperazine;ethane;1-[4-[[4-(2-ethoxyethyl)piperazin-1-yl]methyl]piperidin-1-yl]propan-2-one has a molecular weight of 749.13 g/mol, XLogP of 5.16, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-difluoro-1-(2-propan-2-yloxyethyl)piperidin-4-yl]-4-(2-propan-2-yloxyethyl)piperazine;ethane;1-[4-[[4-(2-ethoxyethyl)piperazin-1-yl]methyl]piperidin-1-yl]propan-2-one is sourced from PubChem (CID 177178642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).