tert-butyl (3S,4S)-3-nonyl-2-oxo-4-phenyl-6-(trifluoromethyl)-3,4-dihydropyridine-1-carboxylate

C26H36F3NO3 — CID 122399047

IUPACtert-butyl (3S,4S)-3-nonyl-2-oxo-4-phenyl-6-(trifluoromethyl)-3,4-dihydropyridine-1-carboxylate
SMILESCCCCCCCCC[C@@H]1C(=O)N(C(=O)OC(C)(C)C)C(C(F)(F)F)=C[C@@H]1c1ccccc1
InChIInChI=1S/C26H36F3NO3/c1-5-6-7-8-9-10-14-17-20-21(19-15-12-11-13-16-19)18-22(26(27,28)29)30(23(20)31)24(32)33-25(2,3)4/h11-13,15-16,18,20-21H,5-10,14,17H2,1-4H3/t20-,21+/m0/s1
InChIKeyRXRSXLDWJOWBGM-LEWJYISDSA-N
MW467.57 g/mol
LogP7.75
Rot. Bonds9

About tert-butyl (3S,4S)-3-nonyl-2-oxo-4-phenyl-6-(trifluoromethyl)-3,4-dihydropyridine-1-carboxylate

tert-butyl (3S,4S)-3-nonyl-2-oxo-4-phenyl-6-(trifluoromethyl)-3,4-dihydropyridine-1-carboxylate (PubChem CID 122399047) has the molecular formula C26H36F3NO3 and a molecular weight of 467.57 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-nonyl-2-oxo-4-phenyl-6-(trifluoromethyl)-3,4-dihydropyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-nonyl-2-oxo-4-phenyl-6-(trifluoromethyl)-3,4-dihydropyridine-1-carboxylate
PubChem CID122399047
Molecular FormulaC26H36F3NO3
Molecular Weight467.57 g/mol
Exact Mass467.26
IUPAC Nametert-butyl (3S,4S)-3-nonyl-2-oxo-4-phenyl-6-(trifluoromethyl)-3,4-dihydropyridine-1-carboxylate
SMILESCCCCCCCCC[C@@H]1C(=O)N(C(=O)OC(C)(C)C)C(C(F)(F)F)=C[C@@H]1c1ccccc1
InChIInChI=1S/C26H36F3NO3/c1-5-6-7-8-9-10-14-17-20-21(19-15-12-11-13-16-19)18-22(26(27,28)29)30(23(20)31)24(32)33-25(2,3)4/h11-13,15-16,18,20-21H,5-10,14,17H2,1-4H3/t20-,21+/m0/s1
InChIKeyRXRSXLDWJOWBGM-LEWJYISDSA-N
XLogP7.75
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-nonyl-2-oxo-4-phenyl-6-(trifluoromethyl)-3,4-dihydropyridine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-nonyl-2-oxo-4-phenyl-6-(trifluoromethyl)-3,4-dihydropyridine-1-carboxylate (CID 122399047) is tert-butyl (3S,4S)-3-nonyl-2-oxo-4-phenyl-6-(trifluoromethyl)-3,4-dihydropyridine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-nonyl-2-oxo-4-phenyl-6-(trifluoromethyl)-3,4-dihydropyridine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-nonyl-2-oxo-4-phenyl-6-(trifluoromethyl)-3,4-dihydropyridine-1-carboxylate is CCCCCCCCC[C@@H]1C(=O)N(C(=O)OC(C)(C)C)C(C(F)(F)F)=C[C@@H]1c1ccccc1.
What is the InChIKey of tert-butyl (3S,4S)-3-nonyl-2-oxo-4-phenyl-6-(trifluoromethyl)-3,4-dihydropyridine-1-carboxylate?
The InChIKey is RXRSXLDWJOWBGM-LEWJYISDSA-N. The full InChI is InChI=1S/C26H36F3NO3/c1-5-6-7-8-9-10-14-17-20-21(19-15-12-11-13-16-19)18-22(26(27,28)29)30(23(20)31)24(32)33-25(2,3)4/h11-13,15-16,18,20-21H,5-10,14,17H2,1-4H3/t20-,21+/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3-nonyl-2-oxo-4-phenyl-6-(trifluoromethyl)-3,4-dihydropyridine-1-carboxylate?
tert-butyl (3S,4S)-3-nonyl-2-oxo-4-phenyl-6-(trifluoromethyl)-3,4-dihydropyridine-1-carboxylate has a molecular weight of 467.57 g/mol, XLogP of 7.75, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-nonyl-2-oxo-4-phenyl-6-(trifluoromethyl)-3,4-dihydropyridine-1-carboxylate is sourced from PubChem (CID 122399047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).