(5R)-3-[2-(2,2-dimethyloxan-4-yl)-2-methylpropyl]-1-[(3-fluorothiophen-2-yl)methyl]-5-methylpiperidine

C22H36FNOS — CID 129034930

IUPAC(5R)-3-[2-(2,2-dimethyloxan-4-yl)-2-methylpropyl]-1-[(3-fluorothiophen-2-yl)methyl]-5-methylpiperidine
SMILESC[C@@H]1CC(CC(C)(C)C2CCOC(C)(C)C2)CN(Cc2sccc2F)C1
InChIInChI=1S/C22H36FNOS/c1-16-10-17(14-24(13-16)15-20-19(23)7-9-26-20)11-21(2,3)18-6-8-25-22(4,5)12-18/h7,9,16-18H,6,8,10-15H2,1-5H3/t16-,17?,18?/m1/s1
InChIKeyOLNXPACRHAVPQB-WWDZGPRUSA-N
MW381.60 g/mol
LogP5.97
Rot. Bonds5

About (5R)-3-[2-(2,2-dimethyloxan-4-yl)-2-methylpropyl]-1-[(3-fluorothiophen-2-yl)methyl]-5-methylpiperidine

(5R)-3-[2-(2,2-dimethyloxan-4-yl)-2-methylpropyl]-1-[(3-fluorothiophen-2-yl)methyl]-5-methylpiperidine (PubChem CID 129034930) has the molecular formula C22H36FNOS and a molecular weight of 381.60 g/mol. Its IUPAC name is (5R)-3-[2-(2,2-dimethyloxan-4-yl)-2-methylpropyl]-1-[(3-fluorothiophen-2-yl)methyl]-5-methylpiperidine.

Molecular Properties

Compound Name(5R)-3-[2-(2,2-dimethyloxan-4-yl)-2-methylpropyl]-1-[(3-fluorothiophen-2-yl)methyl]-5-methylpiperidine
PubChem CID129034930
Molecular FormulaC22H36FNOS
Molecular Weight381.60 g/mol
Exact Mass381.25
IUPAC Name(5R)-3-[2-(2,2-dimethyloxan-4-yl)-2-methylpropyl]-1-[(3-fluorothiophen-2-yl)methyl]-5-methylpiperidine
SMILESC[C@@H]1CC(CC(C)(C)C2CCOC(C)(C)C2)CN(Cc2sccc2F)C1
InChIInChI=1S/C22H36FNOS/c1-16-10-17(14-24(13-16)15-20-19(23)7-9-26-20)11-21(2,3)18-6-8-25-22(4,5)12-18/h7,9,16-18H,6,8,10-15H2,1-5H3/t16-,17?,18?/m1/s1
InChIKeyOLNXPACRHAVPQB-WWDZGPRUSA-N
XLogP5.97
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.60
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-[2-(2,2-dimethyloxan-4-yl)-2-methylpropyl]-1-[(3-fluorothiophen-2-yl)methyl]-5-methylpiperidine?
The IUPAC name of (5R)-3-[2-(2,2-dimethyloxan-4-yl)-2-methylpropyl]-1-[(3-fluorothiophen-2-yl)methyl]-5-methylpiperidine (CID 129034930) is (5R)-3-[2-(2,2-dimethyloxan-4-yl)-2-methylpropyl]-1-[(3-fluorothiophen-2-yl)methyl]-5-methylpiperidine.
What is the SMILES notation for (5R)-3-[2-(2,2-dimethyloxan-4-yl)-2-methylpropyl]-1-[(3-fluorothiophen-2-yl)methyl]-5-methylpiperidine?
The canonical SMILES for (5R)-3-[2-(2,2-dimethyloxan-4-yl)-2-methylpropyl]-1-[(3-fluorothiophen-2-yl)methyl]-5-methylpiperidine is C[C@@H]1CC(CC(C)(C)C2CCOC(C)(C)C2)CN(Cc2sccc2F)C1.
What is the InChIKey of (5R)-3-[2-(2,2-dimethyloxan-4-yl)-2-methylpropyl]-1-[(3-fluorothiophen-2-yl)methyl]-5-methylpiperidine?
The InChIKey is OLNXPACRHAVPQB-WWDZGPRUSA-N. The full InChI is InChI=1S/C22H36FNOS/c1-16-10-17(14-24(13-16)15-20-19(23)7-9-26-20)11-21(2,3)18-6-8-25-22(4,5)12-18/h7,9,16-18H,6,8,10-15H2,1-5H3/t16-,17?,18?/m1/s1.
What are the key properties of (5R)-3-[2-(2,2-dimethyloxan-4-yl)-2-methylpropyl]-1-[(3-fluorothiophen-2-yl)methyl]-5-methylpiperidine?
(5R)-3-[2-(2,2-dimethyloxan-4-yl)-2-methylpropyl]-1-[(3-fluorothiophen-2-yl)methyl]-5-methylpiperidine has a molecular weight of 381.60 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[2-(2,2-dimethyloxan-4-yl)-2-methylpropyl]-1-[(3-fluorothiophen-2-yl)methyl]-5-methylpiperidine is sourced from PubChem (CID 129034930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).