(2R,5R)-3-benzyl-5-methyl-5-(4-phenylmethoxydec-2-ynyl)-2-(trifluoromethyl)-1,3-oxazolidine

C29H36F3NO2 — CID 134952005

IUPAC(2R,5R)-3-benzyl-5-methyl-5-(4-phenylmethoxydec-2-ynyl)-2-(trifluoromethyl)-1,3-oxazolidine
SMILESCCCCCCC(C#CC[C@]1(C)CN(Cc2ccccc2)[C@@H](C(F)(F)F)O1)OCc1ccccc1
InChIInChI=1S/C29H36F3NO2/c1-3-4-5-12-18-26(34-22-25-16-10-7-11-17-25)19-13-20-28(2)23-33(27(35-28)29(30,31)32)21-24-14-8-6-9-15-24/h6-11,14-17,26-27H,3-5,12,18,20-23H2,1-2H3/t26?,27-,28-/m1/s1
InChIKeyQQIUTJPJTJDSQS-DXISBFFWSA-N
MW487.61 g/mol
LogP7.12
Rot. Bonds11

About (2R,5R)-3-benzyl-5-methyl-5-(4-phenylmethoxydec-2-ynyl)-2-(trifluoromethyl)-1,3-oxazolidine

(2R,5R)-3-benzyl-5-methyl-5-(4-phenylmethoxydec-2-ynyl)-2-(trifluoromethyl)-1,3-oxazolidine (PubChem CID 134952005) has the molecular formula C29H36F3NO2 and a molecular weight of 487.61 g/mol. Its IUPAC name is (2R,5R)-3-benzyl-5-methyl-5-(4-phenylmethoxydec-2-ynyl)-2-(trifluoromethyl)-1,3-oxazolidine.

Molecular Properties

Compound Name(2R,5R)-3-benzyl-5-methyl-5-(4-phenylmethoxydec-2-ynyl)-2-(trifluoromethyl)-1,3-oxazolidine
PubChem CID134952005
Molecular FormulaC29H36F3NO2
Molecular Weight487.61 g/mol
Exact Mass487.27
IUPAC Name(2R,5R)-3-benzyl-5-methyl-5-(4-phenylmethoxydec-2-ynyl)-2-(trifluoromethyl)-1,3-oxazolidine
SMILESCCCCCCC(C#CC[C@]1(C)CN(Cc2ccccc2)[C@@H](C(F)(F)F)O1)OCc1ccccc1
InChIInChI=1S/C29H36F3NO2/c1-3-4-5-12-18-26(34-22-25-16-10-7-11-17-25)19-13-20-28(2)23-33(27(35-28)29(30,31)32)21-24-14-8-6-9-15-24/h6-11,14-17,26-27H,3-5,12,18,20-23H2,1-2H3/t26?,27-,28-/m1/s1
InChIKeyQQIUTJPJTJDSQS-DXISBFFWSA-N
XLogP7.12
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.61
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,5R)-3-benzyl-5-methyl-5-(4-phenylmethoxydec-2-ynyl)-2-(trifluoromethyl)-1,3-oxazolidine?
The IUPAC name of (2R,5R)-3-benzyl-5-methyl-5-(4-phenylmethoxydec-2-ynyl)-2-(trifluoromethyl)-1,3-oxazolidine (CID 134952005) is (2R,5R)-3-benzyl-5-methyl-5-(4-phenylmethoxydec-2-ynyl)-2-(trifluoromethyl)-1,3-oxazolidine.
What is the SMILES notation for (2R,5R)-3-benzyl-5-methyl-5-(4-phenylmethoxydec-2-ynyl)-2-(trifluoromethyl)-1,3-oxazolidine?
The canonical SMILES for (2R,5R)-3-benzyl-5-methyl-5-(4-phenylmethoxydec-2-ynyl)-2-(trifluoromethyl)-1,3-oxazolidine is CCCCCCC(C#CC[C@]1(C)CN(Cc2ccccc2)[C@@H](C(F)(F)F)O1)OCc1ccccc1.
What is the InChIKey of (2R,5R)-3-benzyl-5-methyl-5-(4-phenylmethoxydec-2-ynyl)-2-(trifluoromethyl)-1,3-oxazolidine?
The InChIKey is QQIUTJPJTJDSQS-DXISBFFWSA-N. The full InChI is InChI=1S/C29H36F3NO2/c1-3-4-5-12-18-26(34-22-25-16-10-7-11-17-25)19-13-20-28(2)23-33(27(35-28)29(30,31)32)21-24-14-8-6-9-15-24/h6-11,14-17,26-27H,3-5,12,18,20-23H2,1-2H3/t26?,27-,28-/m1/s1.
What are the key properties of (2R,5R)-3-benzyl-5-methyl-5-(4-phenylmethoxydec-2-ynyl)-2-(trifluoromethyl)-1,3-oxazolidine?
(2R,5R)-3-benzyl-5-methyl-5-(4-phenylmethoxydec-2-ynyl)-2-(trifluoromethyl)-1,3-oxazolidine has a molecular weight of 487.61 g/mol, XLogP of 7.12, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-3-benzyl-5-methyl-5-(4-phenylmethoxydec-2-ynyl)-2-(trifluoromethyl)-1,3-oxazolidine is sourced from PubChem (CID 134952005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).