4-methyl-1-[2-[3-[4-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]butoxy]ethyl]-4-propan-2-ylpiperidine

C23H43F3N2O — CID 146244494

IUPAC4-methyl-1-[2-[3-[4-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]butoxy]ethyl]-4-propan-2-ylpiperidine
SMILESCC(C)C1(C)CCN(CCOCCC(C)C2(C)CCN(CC(F)(F)F)CC2)CC1
InChIInChI=1S/C23H43F3N2O/c1-19(2)21(4)7-11-27(12-8-21)15-17-29-16-6-20(3)22(5)9-13-28(14-10-22)18-23(24,25)26/h19-20H,6-18H2,1-5H3
InChIKeyPXDXUAXDLGSFLH-UHFFFAOYSA-N
MW420.60 g/mol
LogP5.45
Rot. Bonds9

About 4-methyl-1-[2-[3-[4-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]butoxy]ethyl]-4-propan-2-ylpiperidine

4-methyl-1-[2-[3-[4-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]butoxy]ethyl]-4-propan-2-ylpiperidine (PubChem CID 146244494) has the molecular formula C23H43F3N2O and a molecular weight of 420.60 g/mol. Its IUPAC name is 4-methyl-1-[2-[3-[4-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]butoxy]ethyl]-4-propan-2-ylpiperidine.

Molecular Properties

Compound Name4-methyl-1-[2-[3-[4-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]butoxy]ethyl]-4-propan-2-ylpiperidine
PubChem CID146244494
Molecular FormulaC23H43F3N2O
Molecular Weight420.60 g/mol
Exact Mass420.33
IUPAC Name4-methyl-1-[2-[3-[4-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]butoxy]ethyl]-4-propan-2-ylpiperidine
SMILESCC(C)C1(C)CCN(CCOCCC(C)C2(C)CCN(CC(F)(F)F)CC2)CC1
InChIInChI=1S/C23H43F3N2O/c1-19(2)21(4)7-11-27(12-8-21)15-17-29-16-6-20(3)22(5)9-13-28(14-10-22)18-23(24,25)26/h19-20H,6-18H2,1-5H3
InChIKeyPXDXUAXDLGSFLH-UHFFFAOYSA-N
XLogP5.45
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.60
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-methyl-1-[2-[3-[4-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]butoxy]ethyl]-4-propan-2-ylpiperidine?
The IUPAC name of 4-methyl-1-[2-[3-[4-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]butoxy]ethyl]-4-propan-2-ylpiperidine (CID 146244494) is 4-methyl-1-[2-[3-[4-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]butoxy]ethyl]-4-propan-2-ylpiperidine.
What is the SMILES notation for 4-methyl-1-[2-[3-[4-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]butoxy]ethyl]-4-propan-2-ylpiperidine?
The canonical SMILES for 4-methyl-1-[2-[3-[4-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]butoxy]ethyl]-4-propan-2-ylpiperidine is CC(C)C1(C)CCN(CCOCCC(C)C2(C)CCN(CC(F)(F)F)CC2)CC1.
What is the InChIKey of 4-methyl-1-[2-[3-[4-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]butoxy]ethyl]-4-propan-2-ylpiperidine?
The InChIKey is PXDXUAXDLGSFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43F3N2O/c1-19(2)21(4)7-11-27(12-8-21)15-17-29-16-6-20(3)22(5)9-13-28(14-10-22)18-23(24,25)26/h19-20H,6-18H2,1-5H3.
What are the key properties of 4-methyl-1-[2-[3-[4-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]butoxy]ethyl]-4-propan-2-ylpiperidine?
4-methyl-1-[2-[3-[4-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]butoxy]ethyl]-4-propan-2-ylpiperidine has a molecular weight of 420.60 g/mol, XLogP of 5.45, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[2-[3-[4-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]butoxy]ethyl]-4-propan-2-ylpiperidine is sourced from PubChem (CID 146244494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).