3-[(2R,4R,5R)-3-benzyl-4-(phenylmethoxymethyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]prop-1-ynyl-tri(propan-2-yl)silane

C31H42F3NO2Si — CID 162412727

IUPAC3-[(2R,4R,5R)-3-benzyl-4-(phenylmethoxymethyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]prop-1-ynyl-tri(propan-2-yl)silane
SMILESCC(C)[Si](C#CC[C@H]1O[C@H](C(F)(F)F)N(Cc2ccccc2)[C@@H]1COCc1ccccc1)(C(C)C)C(C)C
InChIInChI=1S/C31H42F3NO2Si/c1-23(2)38(24(3)4,25(5)6)19-13-18-29-28(22-36-21-27-16-11-8-12-17-27)35(30(37-29)31(32,33)34)20-26-14-9-7-10-15-26/h7-12,14-17,23-25,28-30H,18,20-22H2,1-6H3/t28-,29-,30-/m1/s1
InChIKeyMRGLGNPFLDPWRY-IDZRBWSNSA-N
MW545.76 g/mol
LogP7.97
Rot. Bonds10

About 3-[(2R,4R,5R)-3-benzyl-4-(phenylmethoxymethyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]prop-1-ynyl-tri(propan-2-yl)silane

3-[(2R,4R,5R)-3-benzyl-4-(phenylmethoxymethyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]prop-1-ynyl-tri(propan-2-yl)silane (PubChem CID 162412727) has the molecular formula C31H42F3NO2Si and a molecular weight of 545.76 g/mol. Its IUPAC name is 3-[(2R,4R,5R)-3-benzyl-4-(phenylmethoxymethyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]prop-1-ynyl-tri(propan-2-yl)silane.

Molecular Properties

Compound Name3-[(2R,4R,5R)-3-benzyl-4-(phenylmethoxymethyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]prop-1-ynyl-tri(propan-2-yl)silane
PubChem CID162412727
Molecular FormulaC31H42F3NO2Si
Molecular Weight545.76 g/mol
Exact Mass545.29
IUPAC Name3-[(2R,4R,5R)-3-benzyl-4-(phenylmethoxymethyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]prop-1-ynyl-tri(propan-2-yl)silane
SMILESCC(C)[Si](C#CC[C@H]1O[C@H](C(F)(F)F)N(Cc2ccccc2)[C@@H]1COCc1ccccc1)(C(C)C)C(C)C
InChIInChI=1S/C31H42F3NO2Si/c1-23(2)38(24(3)4,25(5)6)19-13-18-29-28(22-36-21-27-16-11-8-12-17-27)35(30(37-29)31(32,33)34)20-26-14-9-7-10-15-26/h7-12,14-17,23-25,28-30H,18,20-22H2,1-6H3/t28-,29-,30-/m1/s1
InChIKeyMRGLGNPFLDPWRY-IDZRBWSNSA-N
XLogP7.97
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.76
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4-Dimethyl-2,5-diphenyl-1,3-oxazolidine
CID 434347
2,5-Diphenyl-3,4-dimethyloxazolidine
CID 73585
Oxazolidine, 2-(4-fluorophenyl)-3,4-dimethyl-5-phenyl-, (2R,4S,5S)-
CID 12192955
(2S,4S,5S)-2-(4-fluorophenyl)-3,4-dimethyl-5-phenyl-1,3-oxazolidine
CID 12192956
N-benzyl-N-[(2S,3R)-6,6,6-trifluoro-2-phenylmethoxyhex-4-yn-3-yl]hydroxylamine
CID 102287816
(2S,3R)-N-benzyl-6,6,6-trifluoro-2-phenylmethoxyhex-4-yn-3-amine
CID 102287817
N-benzyl-N-[(2S,3S)-6,6,6-trifluoro-2-phenylmethoxyhex-4-yn-3-yl]hydroxylamine
CID 102287818
2-benzyl-3-[(1S)-1-phenylmethoxyethyl]-5-(trifluoromethyl)-3H-1,2-oxazole
CID 134831432
3-[(2R,4R,5R)-3-benzyl-4-(2-methylpropyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]prop-1-ynyl-tri(propan-2-yl)silane
CID 134952000
(2R,5R)-3-benzyl-5-methyl-5-(4-phenylmethoxydec-2-ynyl)-2-(trifluoromethyl)-1,3-oxazolidine
CID 134952005
3-Benzyl-2-methyl-2-phenyl-1,3-oxazolidine
CID 11436708
3-Methyl-2-(pentafluorophenyl)-5-phenyloxazolidine
CID 71438363

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,4R,5R)-3-benzyl-4-(phenylmethoxymethyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]prop-1-ynyl-tri(propan-2-yl)silane?
The IUPAC name of 3-[(2R,4R,5R)-3-benzyl-4-(phenylmethoxymethyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]prop-1-ynyl-tri(propan-2-yl)silane (CID 162412727) is 3-[(2R,4R,5R)-3-benzyl-4-(phenylmethoxymethyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]prop-1-ynyl-tri(propan-2-yl)silane.
What is the SMILES notation for 3-[(2R,4R,5R)-3-benzyl-4-(phenylmethoxymethyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]prop-1-ynyl-tri(propan-2-yl)silane?
The canonical SMILES for 3-[(2R,4R,5R)-3-benzyl-4-(phenylmethoxymethyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]prop-1-ynyl-tri(propan-2-yl)silane is CC(C)[Si](C#CC[C@H]1O[C@H](C(F)(F)F)N(Cc2ccccc2)[C@@H]1COCc1ccccc1)(C(C)C)C(C)C.
What is the InChIKey of 3-[(2R,4R,5R)-3-benzyl-4-(phenylmethoxymethyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]prop-1-ynyl-tri(propan-2-yl)silane?
The InChIKey is MRGLGNPFLDPWRY-IDZRBWSNSA-N. The full InChI is InChI=1S/C31H42F3NO2Si/c1-23(2)38(24(3)4,25(5)6)19-13-18-29-28(22-36-21-27-16-11-8-12-17-27)35(30(37-29)31(32,33)34)20-26-14-9-7-10-15-26/h7-12,14-17,23-25,28-30H,18,20-22H2,1-6H3/t28-,29-,30-/m1/s1.
What are the key properties of 3-[(2R,4R,5R)-3-benzyl-4-(phenylmethoxymethyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]prop-1-ynyl-tri(propan-2-yl)silane?
3-[(2R,4R,5R)-3-benzyl-4-(phenylmethoxymethyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]prop-1-ynyl-tri(propan-2-yl)silane has a molecular weight of 545.76 g/mol, XLogP of 7.97, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,4R,5R)-3-benzyl-4-(phenylmethoxymethyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]prop-1-ynyl-tri(propan-2-yl)silane is sourced from PubChem (CID 162412727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).