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

C34H36F3N5O4Si — CID 175456138

IUPAC5-[5-[4-but-3-enyl-6-(methylamino)-3-nitro-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-5-[tert-butyl(diphenyl)silyl]pent-1-en-1-one
SMILESC=CCCc1c([N+](=O)[O-])c(-c2nnc(C(CCC=C=O)[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)o2)nc(NC)c1C(F)(F)F
InChIInChI=1S/C34H36F3N5O4Si/c1-6-7-20-25-27(34(35,36)37)30(38-5)39-28(29(25)42(44)45)32-41-40-31(46-32)26(21-14-15-22-43)47(33(2,3)4,23-16-10-8-11-17-23)24-18-12-9-13-19-24/h6,8-13,15-19,26H,1,7,14,20-21H2,2-5H3,(H,38,39)
InChIKeyNBPVRUGHHVLCNY-UHFFFAOYSA-N
MW663.77 g/mol
LogP7.07
Rot. Bonds13

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

5-[5-[4-but-3-enyl-6-(methylamino)-3-nitro-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-5-[tert-butyl(diphenyl)silyl]pent-1-en-1-one (PubChem CID 175456138) has the molecular formula C34H36F3N5O4Si and a molecular weight of 663.77 g/mol. Its IUPAC name is 5-[5-[4-but-3-enyl-6-(methylamino)-3-nitro-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-5-[tert-butyl(diphenyl)silyl]pent-1-en-1-one.

Molecular Properties

Compound Name5-[5-[4-but-3-enyl-6-(methylamino)-3-nitro-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-5-[tert-butyl(diphenyl)silyl]pent-1-en-1-one
PubChem CID175456138
Molecular FormulaC34H36F3N5O4Si
Molecular Weight663.77 g/mol
Exact Mass663.25
IUPAC Name5-[5-[4-but-3-enyl-6-(methylamino)-3-nitro-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-5-[tert-butyl(diphenyl)silyl]pent-1-en-1-one
SMILESC=CCCc1c([N+](=O)[O-])c(-c2nnc(C(CCC=C=O)[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)o2)nc(NC)c1C(F)(F)F
InChIInChI=1S/C34H36F3N5O4Si/c1-6-7-20-25-27(34(35,36)37)30(38-5)39-28(29(25)42(44)45)32-41-40-31(46-32)26(21-14-15-22-43)47(33(2,3)4,23-16-10-8-11-17-23)24-18-12-9-13-19-24/h6,8-13,15-19,26H,1,7,14,20-21H2,2-5H3,(H,38,39)
InChIKeyNBPVRUGHHVLCNY-UHFFFAOYSA-N
XLogP7.07
TPSA124.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.77
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[4-but-3-enyl-6-(methylamino)-3-nitro-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-5-[tert-butyl(diphenyl)silyl]pent-1-en-1-one?
The IUPAC name of 5-[5-[4-but-3-enyl-6-(methylamino)-3-nitro-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-5-[tert-butyl(diphenyl)silyl]pent-1-en-1-one (CID 175456138) is 5-[5-[4-but-3-enyl-6-(methylamino)-3-nitro-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-5-[tert-butyl(diphenyl)silyl]pent-1-en-1-one.
What is the SMILES notation for 5-[5-[4-but-3-enyl-6-(methylamino)-3-nitro-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-5-[tert-butyl(diphenyl)silyl]pent-1-en-1-one?
The canonical SMILES for 5-[5-[4-but-3-enyl-6-(methylamino)-3-nitro-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-5-[tert-butyl(diphenyl)silyl]pent-1-en-1-one is C=CCCc1c([N+](=O)[O-])c(-c2nnc(C(CCC=C=O)[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)o2)nc(NC)c1C(F)(F)F.
What is the InChIKey of 5-[5-[4-but-3-enyl-6-(methylamino)-3-nitro-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-5-[tert-butyl(diphenyl)silyl]pent-1-en-1-one?
The InChIKey is NBPVRUGHHVLCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F3N5O4Si/c1-6-7-20-25-27(34(35,36)37)30(38-5)39-28(29(25)42(44)45)32-41-40-31(46-32)26(21-14-15-22-43)47(33(2,3)4,23-16-10-8-11-17-23)24-18-12-9-13-19-24/h6,8-13,15-19,26H,1,7,14,20-21H2,2-5H3,(H,38,39).
What are the key properties of 5-[5-[4-but-3-enyl-6-(methylamino)-3-nitro-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-5-[tert-butyl(diphenyl)silyl]pent-1-en-1-one?
5-[5-[4-but-3-enyl-6-(methylamino)-3-nitro-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-5-[tert-butyl(diphenyl)silyl]pent-1-en-1-one has a molecular weight of 663.77 g/mol, XLogP of 7.07, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[4-but-3-enyl-6-(methylamino)-3-nitro-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-5-[tert-butyl(diphenyl)silyl]pent-1-en-1-one is sourced from PubChem (CID 175456138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).