4-[[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-3-methyl-2-(trifluoromethyl)benzonitrile

C27H30F3N5O2Si — CID 67006030

About 4-[[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-3-methyl-2-(trifluoromethyl)benzonitrile

4-[[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-3-methyl-2-(trifluoromethyl)benzonitrile (PubChem CID 67006030) has the molecular formula C27H30F3N5O2Si and a molecular weight of 541.65 g/mol. Its IUPAC name is 4-[[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-3-methyl-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-3-methyl-2-(trifluoromethyl)benzonitrile
• PubChem CID: 67006030
• Molecular Formula: C27H30F3N5O2Si
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.21
• IUPAC Name: 4-[[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-3-methyl-2-(trifluoromethyl)benzonitrile
• SMILES: Cc1c(N[C@@H](c2nnc(-c3ccc(C#N)cc3)o2)[C@H](C)O[Si](C)(C)C(C)(C)C)ccc(C#N)c1C(F)(F)F
• InChI: InChI=1S/C27H30F3N5O2Si/c1-16-21(13-12-20(15-32)22(16)27(28,29)30)33-23(17(2)37-38(6,7)26(3,4)5)25-35-34-24(36-25)19-10-8-18(14-31)9-11-19/h8-13,17,23,33H,1-7H3/t17-,23+/m0/s1
• InChIKey: PDVRCTIMQUZWDR-GAJHUEQPSA-N
• XLogP: 7.37
• TPSA: 107.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-3-methyl-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-3-methyl-2-(trifluoromethyl)benzonitrile (CID 67006030) is 4-[[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-3-methyl-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-3-methyl-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-3-methyl-2-(trifluoromethyl)benzonitrile is Cc1c(N[C@@H](c2nnc(-c3ccc(C#N)cc3)o2)[C@H](C)O[Si](C)(C)C(C)(C)C)ccc(C#N)c1C(F)(F)F.

What is the InChIKey of 4-[[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-3-methyl-2-(trifluoromethyl)benzonitrile?

The InChIKey is PDVRCTIMQUZWDR-GAJHUEQPSA-N. The full InChI is InChI=1S/C27H30F3N5O2Si/c1-16-21(13-12-20(15-32)22(16)27(28,29)30)33-23(17(2)37-38(6,7)26(3,4)5)25-35-34-24(36-25)19-10-8-18(14-31)9-11-19/h8-13,17,23,33H,1-7H3/t17-,23+/m0/s1.

What are the key properties of 4-[[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-3-methyl-2-(trifluoromethyl)benzonitrile?

4-[[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-3-methyl-2-(trifluoromethyl)benzonitrile has a molecular weight of 541.65 g/mol, XLogP of 7.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-3-methyl-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 67006030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).