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

C29H34F3NOSi — CID 68913822

IUPAC[1-benzyl-4-(trifluoromethyl)pyrrolidin-3-yl]methoxy-tert-butyl-diphenylsilane
SMILESCC(C)(C)[Si](OCC1CN(Cc2ccccc2)CC1C(F)(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H34F3NOSi/c1-28(2,3)35(25-15-9-5-10-16-25,26-17-11-6-12-18-26)34-22-24-20-33(21-27(24)29(30,31)32)19-23-13-7-4-8-14-23/h4-18,24,27H,19-22H2,1-3H3
InChIKeyMPWQYADQFRQIAK-UHFFFAOYSA-N
MW497.68 g/mol
LogP5.87
Rot. Bonds7

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

[1-benzyl-4-(trifluoromethyl)pyrrolidin-3-yl]methoxy-tert-butyl-diphenylsilane (PubChem CID 68913822) has the molecular formula C29H34F3NOSi and a molecular weight of 497.68 g/mol. Its IUPAC name is [1-benzyl-4-(trifluoromethyl)pyrrolidin-3-yl]methoxy-tert-butyl-diphenylsilane.

Molecular Properties

Compound Name[1-benzyl-4-(trifluoromethyl)pyrrolidin-3-yl]methoxy-tert-butyl-diphenylsilane
PubChem CID68913822
Molecular FormulaC29H34F3NOSi
Molecular Weight497.68 g/mol
Exact Mass497.24
IUPAC Name[1-benzyl-4-(trifluoromethyl)pyrrolidin-3-yl]methoxy-tert-butyl-diphenylsilane
SMILESCC(C)(C)[Si](OCC1CN(Cc2ccccc2)CC1C(F)(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H34F3NOSi/c1-28(2,3)35(25-15-9-5-10-16-25,26-17-11-6-12-18-26)34-22-24-20-33(21-27(24)29(30,31)32)19-23-13-7-4-8-14-23/h4-18,24,27H,19-22H2,1-3H3
InChIKeyMPWQYADQFRQIAK-UHFFFAOYSA-N
XLogP5.87
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.68
LogP ≤ 55.87
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-(trifluoromethyl)pyrrolidin-3-yl]methoxy-tert-butyl-diphenylsilane?
The IUPAC name of [1-benzyl-4-(trifluoromethyl)pyrrolidin-3-yl]methoxy-tert-butyl-diphenylsilane (CID 68913822) is [1-benzyl-4-(trifluoromethyl)pyrrolidin-3-yl]methoxy-tert-butyl-diphenylsilane.
What is the SMILES notation for [1-benzyl-4-(trifluoromethyl)pyrrolidin-3-yl]methoxy-tert-butyl-diphenylsilane?
The canonical SMILES for [1-benzyl-4-(trifluoromethyl)pyrrolidin-3-yl]methoxy-tert-butyl-diphenylsilane is CC(C)(C)[Si](OCC1CN(Cc2ccccc2)CC1C(F)(F)F)(c1ccccc1)c1ccccc1.
What is the InChIKey of [1-benzyl-4-(trifluoromethyl)pyrrolidin-3-yl]methoxy-tert-butyl-diphenylsilane?
The InChIKey is MPWQYADQFRQIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3NOSi/c1-28(2,3)35(25-15-9-5-10-16-25,26-17-11-6-12-18-26)34-22-24-20-33(21-27(24)29(30,31)32)19-23-13-7-4-8-14-23/h4-18,24,27H,19-22H2,1-3H3.
What are the key properties of [1-benzyl-4-(trifluoromethyl)pyrrolidin-3-yl]methoxy-tert-butyl-diphenylsilane?
[1-benzyl-4-(trifluoromethyl)pyrrolidin-3-yl]methoxy-tert-butyl-diphenylsilane has a molecular weight of 497.68 g/mol, XLogP of 5.87, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-benzyl-4-(trifluoromethyl)pyrrolidin-3-yl]methoxy-tert-butyl-diphenylsilane is sourced from PubChem (CID 68913822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).