1-[5-[6-[but-3-enyl(methyl)amino]-3-nitro-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-1-[tert-butyl(diphenyl)silyl]pent-4-en-2-one

C34H36F3N5O4Si — CID 175456139

About 1-[5-[6-[but-3-enyl(methyl)amino]-3-nitro-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-1-[tert-butyl(diphenyl)silyl]pent-4-en-2-one

1-[5-[6-[but-3-enyl(methyl)amino]-3-nitro-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-1-[tert-butyl(diphenyl)silyl]pent-4-en-2-one (PubChem CID 175456139) has the molecular formula C34H36F3N5O4Si and a molecular weight of 663.77 g/mol. Its IUPAC name is 1-[5-[6-[but-3-enyl(methyl)amino]-3-nitro-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-1-[tert-butyl(diphenyl)silyl]pent-4-en-2-one.

Molecular Properties

• Compound Name: 1-[5-[6-[but-3-enyl(methyl)amino]-3-nitro-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-1-[tert-butyl(diphenyl)silyl]pent-4-en-2-one
• PubChem CID: 175456139
• Molecular Formula: C34H36F3N5O4Si
• Molecular Weight: 663.77 g/mol
• Exact Mass: 663.25
• IUPAC Name: 1-[5-[6-[but-3-enyl(methyl)amino]-3-nitro-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-1-[tert-butyl(diphenyl)silyl]pent-4-en-2-one
• SMILES: C=CCCN(C)c1nc(-c2nnc(C(C(=O)CC=C)[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)o2)c([N+](=O)[O-])cc1C(F)(F)F
• InChI: InChI=1S/C34H36F3N5O4Si/c1-7-9-21-41(6)30-25(34(35,36)37)22-26(42(44)45)28(38-30)31-39-40-32(46-31)29(27(43)16-8-2)47(33(3,4)5,23-17-12-10-13-18-23)24-19-14-11-15-20-24/h7-8,10-15,17-20,22,29H,1-2,9,16,21H2,3-6H3
• InChIKey: VWPNQYJYAGHTQO-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 115.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.77
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[6-[but-3-enyl(methyl)amino]-3-nitro-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-1-[tert-butyl(diphenyl)silyl]pent-4-en-2-one?

The IUPAC name of 1-[5-[6-[but-3-enyl(methyl)amino]-3-nitro-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-1-[tert-butyl(diphenyl)silyl]pent-4-en-2-one (CID 175456139) is 1-[5-[6-[but-3-enyl(methyl)amino]-3-nitro-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-1-[tert-butyl(diphenyl)silyl]pent-4-en-2-one.

What is the SMILES notation for 1-[5-[6-[but-3-enyl(methyl)amino]-3-nitro-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-1-[tert-butyl(diphenyl)silyl]pent-4-en-2-one?

The canonical SMILES for 1-[5-[6-[but-3-enyl(methyl)amino]-3-nitro-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-1-[tert-butyl(diphenyl)silyl]pent-4-en-2-one is C=CCCN(C)c1nc(-c2nnc(C(C(=O)CC=C)[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)o2)c([N+](=O)[O-])cc1C(F)(F)F.

What is the InChIKey of 1-[5-[6-[but-3-enyl(methyl)amino]-3-nitro-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-1-[tert-butyl(diphenyl)silyl]pent-4-en-2-one?

The InChIKey is VWPNQYJYAGHTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F3N5O4Si/c1-7-9-21-41(6)30-25(34(35,36)37)22-26(42(44)45)28(38-30)31-39-40-32(46-31)29(27(43)16-8-2)47(33(3,4)5,23-17-12-10-13-18-23)24-19-14-11-15-20-24/h7-8,10-15,17-20,22,29H,1-2,9,16,21H2,3-6H3.

What are the key properties of 1-[5-[6-[but-3-enyl(methyl)amino]-3-nitro-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-1-[tert-butyl(diphenyl)silyl]pent-4-en-2-one?

1-[5-[6-[but-3-enyl(methyl)amino]-3-nitro-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-1-[tert-butyl(diphenyl)silyl]pent-4-en-2-one has a molecular weight of 663.77 g/mol, XLogP of 6.90, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[6-[but-3-enyl(methyl)amino]-3-nitro-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-1-[tert-butyl(diphenyl)silyl]pent-4-en-2-one is sourced from PubChem (CID 175456139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).