1-(2,2-difluoroethyl)-2-methyl-3-propan-2-yl-5-[2,2,2-trifluoro-1-(2-methyl-3-propan-2-ylpiperidin-1-yl)ethyl]piperidine

C22H39F5N2 — CID 154953327

IUPAC1-(2,2-difluoroethyl)-2-methyl-3-propan-2-yl-5-[2,2,2-trifluoro-1-(2-methyl-3-propan-2-ylpiperidin-1-yl)ethyl]piperidine
SMILESCC(C)C1CC(C(N2CCCC(C(C)C)C2C)C(F)(F)F)CN(CC(F)F)C1C
InChIInChI=1S/C22H39F5N2/c1-13(2)18-8-7-9-29(16(18)6)21(22(25,26)27)17-10-19(14(3)4)15(5)28(11-17)12-20(23)24/h13-21H,7-12H2,1-6H3
InChIKeyWCUZIRUSSPQEPC-UHFFFAOYSA-N
MW426.56 g/mol
LogP5.92
Rot. Bonds6

About 1-(2,2-difluoroethyl)-2-methyl-3-propan-2-yl-5-[2,2,2-trifluoro-1-(2-methyl-3-propan-2-ylpiperidin-1-yl)ethyl]piperidine

1-(2,2-difluoroethyl)-2-methyl-3-propan-2-yl-5-[2,2,2-trifluoro-1-(2-methyl-3-propan-2-ylpiperidin-1-yl)ethyl]piperidine (PubChem CID 154953327) has the molecular formula C22H39F5N2 and a molecular weight of 426.56 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-2-methyl-3-propan-2-yl-5-[2,2,2-trifluoro-1-(2-methyl-3-propan-2-ylpiperidin-1-yl)ethyl]piperidine.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-2-methyl-3-propan-2-yl-5-[2,2,2-trifluoro-1-(2-methyl-3-propan-2-ylpiperidin-1-yl)ethyl]piperidine
PubChem CID154953327
Molecular FormulaC22H39F5N2
Molecular Weight426.56 g/mol
Exact Mass426.30
IUPAC Name1-(2,2-difluoroethyl)-2-methyl-3-propan-2-yl-5-[2,2,2-trifluoro-1-(2-methyl-3-propan-2-ylpiperidin-1-yl)ethyl]piperidine
SMILESCC(C)C1CC(C(N2CCCC(C(C)C)C2C)C(F)(F)F)CN(CC(F)F)C1C
InChIInChI=1S/C22H39F5N2/c1-13(2)18-8-7-9-29(16(18)6)21(22(25,26)27)17-10-19(14(3)4)15(5)28(11-17)12-20(23)24/h13-21H,7-12H2,1-6H3
InChIKeyWCUZIRUSSPQEPC-UHFFFAOYSA-N
XLogP5.92
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-2-methyl-3-propan-2-yl-5-[2,2,2-trifluoro-1-(2-methyl-3-propan-2-ylpiperidin-1-yl)ethyl]piperidine?
The IUPAC name of 1-(2,2-difluoroethyl)-2-methyl-3-propan-2-yl-5-[2,2,2-trifluoro-1-(2-methyl-3-propan-2-ylpiperidin-1-yl)ethyl]piperidine (CID 154953327) is 1-(2,2-difluoroethyl)-2-methyl-3-propan-2-yl-5-[2,2,2-trifluoro-1-(2-methyl-3-propan-2-ylpiperidin-1-yl)ethyl]piperidine.
What is the SMILES notation for 1-(2,2-difluoroethyl)-2-methyl-3-propan-2-yl-5-[2,2,2-trifluoro-1-(2-methyl-3-propan-2-ylpiperidin-1-yl)ethyl]piperidine?
The canonical SMILES for 1-(2,2-difluoroethyl)-2-methyl-3-propan-2-yl-5-[2,2,2-trifluoro-1-(2-methyl-3-propan-2-ylpiperidin-1-yl)ethyl]piperidine is CC(C)C1CC(C(N2CCCC(C(C)C)C2C)C(F)(F)F)CN(CC(F)F)C1C.
What is the InChIKey of 1-(2,2-difluoroethyl)-2-methyl-3-propan-2-yl-5-[2,2,2-trifluoro-1-(2-methyl-3-propan-2-ylpiperidin-1-yl)ethyl]piperidine?
The InChIKey is WCUZIRUSSPQEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39F5N2/c1-13(2)18-8-7-9-29(16(18)6)21(22(25,26)27)17-10-19(14(3)4)15(5)28(11-17)12-20(23)24/h13-21H,7-12H2,1-6H3.
What are the key properties of 1-(2,2-difluoroethyl)-2-methyl-3-propan-2-yl-5-[2,2,2-trifluoro-1-(2-methyl-3-propan-2-ylpiperidin-1-yl)ethyl]piperidine?
1-(2,2-difluoroethyl)-2-methyl-3-propan-2-yl-5-[2,2,2-trifluoro-1-(2-methyl-3-propan-2-ylpiperidin-1-yl)ethyl]piperidine has a molecular weight of 426.56 g/mol, XLogP of 5.92, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-2-methyl-3-propan-2-yl-5-[2,2,2-trifluoro-1-(2-methyl-3-propan-2-ylpiperidin-1-yl)ethyl]piperidine is sourced from PubChem (CID 154953327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).