(5S)-3-bromo-5-methyl-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2-oxazolidine

C17H22BrF3N2O — CID 155732791

IUPAC(5S)-3-bromo-5-methyl-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2-oxazolidine
SMILESC[C@@]1(C2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)CC(Br)NO1
InChIInChI=1S/C17H22BrF3N2O/c1-16(10-15(18)22-24-16)13-6-8-23(9-7-13)11-12-2-4-14(5-3-12)17(19,20)21/h2-5,13,15,22H,6-11H2,1H3/t15?,16-/m0/s1
InChIKeyOMILCFWTERECSM-LYKKTTPLSA-N
MW407.27 g/mol
LogP4.32
Rot. Bonds3

About (5S)-3-bromo-5-methyl-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2-oxazolidine

(5S)-3-bromo-5-methyl-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2-oxazolidine (PubChem CID 155732791) has the molecular formula C17H22BrF3N2O and a molecular weight of 407.27 g/mol. Its IUPAC name is (5S)-3-bromo-5-methyl-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2-oxazolidine.

Molecular Properties

Compound Name(5S)-3-bromo-5-methyl-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2-oxazolidine
PubChem CID155732791
Molecular FormulaC17H22BrF3N2O
Molecular Weight407.27 g/mol
Exact Mass406.09
IUPAC Name(5S)-3-bromo-5-methyl-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2-oxazolidine
SMILESC[C@@]1(C2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)CC(Br)NO1
InChIInChI=1S/C17H22BrF3N2O/c1-16(10-15(18)22-24-16)13-6-8-23(9-7-13)11-12-2-4-14(5-3-12)17(19,20)21/h2-5,13,15,22H,6-11H2,1H3/t15?,16-/m0/s1
InChIKeyOMILCFWTERECSM-LYKKTTPLSA-N
XLogP4.32
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.27
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-bromo-5-methyl-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2-oxazolidine?
The IUPAC name of (5S)-3-bromo-5-methyl-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2-oxazolidine (CID 155732791) is (5S)-3-bromo-5-methyl-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2-oxazolidine.
What is the SMILES notation for (5S)-3-bromo-5-methyl-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2-oxazolidine?
The canonical SMILES for (5S)-3-bromo-5-methyl-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2-oxazolidine is C[C@@]1(C2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)CC(Br)NO1.
What is the InChIKey of (5S)-3-bromo-5-methyl-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2-oxazolidine?
The InChIKey is OMILCFWTERECSM-LYKKTTPLSA-N. The full InChI is InChI=1S/C17H22BrF3N2O/c1-16(10-15(18)22-24-16)13-6-8-23(9-7-13)11-12-2-4-14(5-3-12)17(19,20)21/h2-5,13,15,22H,6-11H2,1H3/t15?,16-/m0/s1.
What are the key properties of (5S)-3-bromo-5-methyl-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2-oxazolidine?
(5S)-3-bromo-5-methyl-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2-oxazolidine has a molecular weight of 407.27 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-bromo-5-methyl-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2-oxazolidine is sourced from PubChem (CID 155732791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).