[bis[3,5-bis(trifluoromethyl)phenyl]-[(2S)-1-[(1E,3E)-penta-1,3-dienyl]pyrrolidin-2-yl]methoxy]-trimethylsilane

C29H29F12NOSi — CID 101414384

About [bis[3,5-bis(trifluoromethyl)phenyl]-[(2S)-1-[(1E,3E)-penta-1,3-dienyl]pyrrolidin-2-yl]methoxy]-trimethylsilane

[bis[3,5-bis(trifluoromethyl)phenyl]-[(2S)-1-[(1E,3E)-penta-1,3-dienyl]pyrrolidin-2-yl]methoxy]-trimethylsilane (PubChem CID 101414384) has the molecular formula C29H29F12NOSi and a molecular weight of 663.62 g/mol. Its IUPAC name is [bis[3,5-bis(trifluoromethyl)phenyl]-[(2S)-1-[(1E,3E)-penta-1,3-dienyl]pyrrolidin-2-yl]methoxy]-trimethylsilane.

Molecular Properties

• Compound Name: [bis[3,5-bis(trifluoromethyl)phenyl]-[(2S)-1-[(1E,3E)-penta-1,3-dienyl]pyrrolidin-2-yl]methoxy]-trimethylsilane
• PubChem CID: 101414384
• Molecular Formula: C29H29F12NOSi
• Molecular Weight: 663.62 g/mol
• Exact Mass: 663.18
• IUPAC Name: [bis[3,5-bis(trifluoromethyl)phenyl]-[(2S)-1-[(1E,3E)-penta-1,3-dienyl]pyrrolidin-2-yl]methoxy]-trimethylsilane
• SMILES: C/C=C/C=C/N1CCC[C@H]1C(O[Si](C)(C)C)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C29H29F12NOSi/c1-5-6-7-10-42-11-8-9-24(42)25(43-44(2,3)4,18-12-20(26(30,31)32)16-21(13-18)27(33,34)35)19-14-22(28(36,37)38)17-23(15-19)29(39,40)41/h5-7,10,12-17,24H,8-9,11H2,1-4H3/b6-5+,10-7+/t24-/m0/s1
• InChIKey: OTLGYHTUIHLQTF-CRVJJOQTSA-N
• XLogP: 10.41
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.62
LogP ≤ 5	10.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [bis[3,5-bis(trifluoromethyl)phenyl]-[(2S)-1-[(1E,3E)-penta-1,3-dienyl]pyrrolidin-2-yl]methoxy]-trimethylsilane?

The IUPAC name of [bis[3,5-bis(trifluoromethyl)phenyl]-[(2S)-1-[(1E,3E)-penta-1,3-dienyl]pyrrolidin-2-yl]methoxy]-trimethylsilane (CID 101414384) is [bis[3,5-bis(trifluoromethyl)phenyl]-[(2S)-1-[(1E,3E)-penta-1,3-dienyl]pyrrolidin-2-yl]methoxy]-trimethylsilane.

What is the SMILES notation for [bis[3,5-bis(trifluoromethyl)phenyl]-[(2S)-1-[(1E,3E)-penta-1,3-dienyl]pyrrolidin-2-yl]methoxy]-trimethylsilane?

The canonical SMILES for [bis[3,5-bis(trifluoromethyl)phenyl]-[(2S)-1-[(1E,3E)-penta-1,3-dienyl]pyrrolidin-2-yl]methoxy]-trimethylsilane is C/C=C/C=C/N1CCC[C@H]1C(O[Si](C)(C)C)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of [bis[3,5-bis(trifluoromethyl)phenyl]-[(2S)-1-[(1E,3E)-penta-1,3-dienyl]pyrrolidin-2-yl]methoxy]-trimethylsilane?

The InChIKey is OTLGYHTUIHLQTF-CRVJJOQTSA-N. The full InChI is InChI=1S/C29H29F12NOSi/c1-5-6-7-10-42-11-8-9-24(42)25(43-44(2,3)4,18-12-20(26(30,31)32)16-21(13-18)27(33,34)35)19-14-22(28(36,37)38)17-23(15-19)29(39,40)41/h5-7,10,12-17,24H,8-9,11H2,1-4H3/b6-5+,10-7+/t24-/m0/s1.

What are the key properties of [bis[3,5-bis(trifluoromethyl)phenyl]-[(2S)-1-[(1E,3E)-penta-1,3-dienyl]pyrrolidin-2-yl]methoxy]-trimethylsilane?

[bis[3,5-bis(trifluoromethyl)phenyl]-[(2S)-1-[(1E,3E)-penta-1,3-dienyl]pyrrolidin-2-yl]methoxy]-trimethylsilane has a molecular weight of 663.62 g/mol, XLogP of 10.41, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [bis[3,5-bis(trifluoromethyl)phenyl]-[(2S)-1-[(1E,3E)-penta-1,3-dienyl]pyrrolidin-2-yl]methoxy]-trimethylsilane is sourced from PubChem (CID 101414384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).