[(S)-[3,5-bis(trifluoromethyl)phenyl]-phenyl-[(2S)-pyrrolidin-2-yl]methoxy]-tert-butyl-dimethylsilane

C25H31F6NOSi — CID 162539463

IUPAC[(S)-[3,5-bis(trifluoromethyl)phenyl]-phenyl-[(2S)-pyrrolidin-2-yl]methoxy]-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)O[C@@](c1ccccc1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CCCN1
InChIInChI=1S/C25H31F6NOSi/c1-22(2,3)34(4,5)33-23(21-12-9-13-32-21,17-10-7-6-8-11-17)18-14-19(24(26,27)28)16-20(15-18)25(29,30)31/h6-8,10-11,14-16,21,32H,9,12-13H2,1-5H3/t21-,23-/m0/s1
InChIKeyLUVROAWUGCNAFP-GMAHTHKFSA-N
MW503.60 g/mol
LogP7.74
Rot. Bonds5

About [(S)-[3,5-bis(trifluoromethyl)phenyl]-phenyl-[(2S)-pyrrolidin-2-yl]methoxy]-tert-butyl-dimethylsilane

[(S)-[3,5-bis(trifluoromethyl)phenyl]-phenyl-[(2S)-pyrrolidin-2-yl]methoxy]-tert-butyl-dimethylsilane (PubChem CID 162539463) has the molecular formula C25H31F6NOSi and a molecular weight of 503.60 g/mol. Its IUPAC name is [(S)-[3,5-bis(trifluoromethyl)phenyl]-phenyl-[(2S)-pyrrolidin-2-yl]methoxy]-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(S)-[3,5-bis(trifluoromethyl)phenyl]-phenyl-[(2S)-pyrrolidin-2-yl]methoxy]-tert-butyl-dimethylsilane
PubChem CID162539463
Molecular FormulaC25H31F6NOSi
Molecular Weight503.60 g/mol
Exact Mass503.21
IUPAC Name[(S)-[3,5-bis(trifluoromethyl)phenyl]-phenyl-[(2S)-pyrrolidin-2-yl]methoxy]-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)O[C@@](c1ccccc1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CCCN1
InChIInChI=1S/C25H31F6NOSi/c1-22(2,3)34(4,5)33-23(21-12-9-13-32-21,17-10-7-6-8-11-17)18-14-19(24(26,27)28)16-20(15-18)25(29,30)31/h6-8,10-11,14-16,21,32H,9,12-13H2,1-5H3/t21-,23-/m0/s1
InChIKeyLUVROAWUGCNAFP-GMAHTHKFSA-N
XLogP7.74
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.60
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(S)-[3,5-bis(trifluoromethyl)phenyl]-phenyl-[(2S)-pyrrolidin-2-yl]methoxy]-tert-butyl-dimethylsilane?
The IUPAC name of [(S)-[3,5-bis(trifluoromethyl)phenyl]-phenyl-[(2S)-pyrrolidin-2-yl]methoxy]-tert-butyl-dimethylsilane (CID 162539463) is [(S)-[3,5-bis(trifluoromethyl)phenyl]-phenyl-[(2S)-pyrrolidin-2-yl]methoxy]-tert-butyl-dimethylsilane.
What is the SMILES notation for [(S)-[3,5-bis(trifluoromethyl)phenyl]-phenyl-[(2S)-pyrrolidin-2-yl]methoxy]-tert-butyl-dimethylsilane?
The canonical SMILES for [(S)-[3,5-bis(trifluoromethyl)phenyl]-phenyl-[(2S)-pyrrolidin-2-yl]methoxy]-tert-butyl-dimethylsilane is CC(C)(C)[Si](C)(C)O[C@@](c1ccccc1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CCCN1.
What is the InChIKey of [(S)-[3,5-bis(trifluoromethyl)phenyl]-phenyl-[(2S)-pyrrolidin-2-yl]methoxy]-tert-butyl-dimethylsilane?
The InChIKey is LUVROAWUGCNAFP-GMAHTHKFSA-N. The full InChI is InChI=1S/C25H31F6NOSi/c1-22(2,3)34(4,5)33-23(21-12-9-13-32-21,17-10-7-6-8-11-17)18-14-19(24(26,27)28)16-20(15-18)25(29,30)31/h6-8,10-11,14-16,21,32H,9,12-13H2,1-5H3/t21-,23-/m0/s1.
What are the key properties of [(S)-[3,5-bis(trifluoromethyl)phenyl]-phenyl-[(2S)-pyrrolidin-2-yl]methoxy]-tert-butyl-dimethylsilane?
[(S)-[3,5-bis(trifluoromethyl)phenyl]-phenyl-[(2S)-pyrrolidin-2-yl]methoxy]-tert-butyl-dimethylsilane has a molecular weight of 503.60 g/mol, XLogP of 7.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-[3,5-bis(trifluoromethyl)phenyl]-phenyl-[(2S)-pyrrolidin-2-yl]methoxy]-tert-butyl-dimethylsilane is sourced from PubChem (CID 162539463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).