[1-benzyl-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy-tert-butyl-diphenylsilane

C35H38F3NOSi — CID 68914415

IUPAC[1-benzyl-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy-tert-butyl-diphenylsilane
SMILESCC(C)(C)[Si](OCC1CN(Cc2ccccc2)CC1c1cccc(C(F)(F)F)c1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H38F3NOSi/c1-34(2,3)41(31-18-9-5-10-19-31,32-20-11-6-12-21-32)40-26-29-24-39(23-27-14-7-4-8-15-27)25-33(29)28-16-13-17-30(22-28)35(36,37)38/h4-22,29,33H,23-26H2,1-3H3
InChIKeyJNPYPVGASUEGSM-UHFFFAOYSA-N
MW573.78 g/mol
LogP7.50
Rot. Bonds8

About [1-benzyl-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy-tert-butyl-diphenylsilane

[1-benzyl-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy-tert-butyl-diphenylsilane (PubChem CID 68914415) has the molecular formula C35H38F3NOSi and a molecular weight of 573.78 g/mol. Its IUPAC name is [1-benzyl-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy-tert-butyl-diphenylsilane.

Molecular Properties

Compound Name[1-benzyl-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy-tert-butyl-diphenylsilane
PubChem CID68914415
Molecular FormulaC35H38F3NOSi
Molecular Weight573.78 g/mol
Exact Mass573.27
IUPAC Name[1-benzyl-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy-tert-butyl-diphenylsilane
SMILESCC(C)(C)[Si](OCC1CN(Cc2ccccc2)CC1c1cccc(C(F)(F)F)c1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H38F3NOSi/c1-34(2,3)41(31-18-9-5-10-19-31,32-20-11-6-12-21-32)40-26-29-24-39(23-27-14-7-4-8-15-27)25-33(29)28-16-13-17-30(22-28)35(36,37)38/h4-22,29,33H,23-26H2,1-3H3
InChIKeyJNPYPVGASUEGSM-UHFFFAOYSA-N
XLogP7.50
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.78
LogP ≤ 57.50
H-Bond Donors ≤ 50
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 [1-benzyl-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy-tert-butyl-diphenylsilane?
The IUPAC name of [1-benzyl-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy-tert-butyl-diphenylsilane (CID 68914415) is [1-benzyl-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy-tert-butyl-diphenylsilane.
What is the SMILES notation for [1-benzyl-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy-tert-butyl-diphenylsilane?
The canonical SMILES for [1-benzyl-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy-tert-butyl-diphenylsilane is CC(C)(C)[Si](OCC1CN(Cc2ccccc2)CC1c1cccc(C(F)(F)F)c1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [1-benzyl-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy-tert-butyl-diphenylsilane?
The InChIKey is JNPYPVGASUEGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F3NOSi/c1-34(2,3)41(31-18-9-5-10-19-31,32-20-11-6-12-21-32)40-26-29-24-39(23-27-14-7-4-8-15-27)25-33(29)28-16-13-17-30(22-28)35(36,37)38/h4-22,29,33H,23-26H2,1-3H3.
What are the key properties of [1-benzyl-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy-tert-butyl-diphenylsilane?
[1-benzyl-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy-tert-butyl-diphenylsilane has a molecular weight of 573.78 g/mol, XLogP of 7.50, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-benzyl-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy-tert-butyl-diphenylsilane is sourced from PubChem (CID 68914415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).