3-[(3S)-4'-(4-cyclopropylphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-yl]-4H-1,2,4-oxadiazol-5-one

C28H26F3N3O4 — CID 145298771

IUPAC3-[(3S)-4'-(4-cyclopropylphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-yl]-4H-1,2,4-oxadiazol-5-one
SMILESO=C1N[C@@]2(CCc3cc(OCCCC(F)(F)F)ccc32)CC(c2ccc(C3CC3)cc2)=C1c1noc(=O)[nH]1
InChIInChI=1S/C28H26F3N3O4/c29-28(30,31)11-1-13-37-20-8-9-22-19(14-20)10-12-27(22)15-21(18-6-4-17(5-7-18)16-2-3-16)23(25(35)33-27)24-32-26(36)38-34-24/h4-9,14,16H,1-3,10-13,15H2,(H,33,35)(H,32,34,36)/t27-/m0/s1
InChIKeyHPXHRKPUXYDEOY-MHZLTWQESA-N
MW525.53 g/mol
LogP5.23
Rot. Bonds7

About 3-[(3S)-4'-(4-cyclopropylphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-yl]-4H-1,2,4-oxadiazol-5-one

3-[(3S)-4'-(4-cyclopropylphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-yl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 145298771) has the molecular formula C28H26F3N3O4 and a molecular weight of 525.53 g/mol. Its IUPAC name is 3-[(3S)-4'-(4-cyclopropylphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-yl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[(3S)-4'-(4-cyclopropylphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-yl]-4H-1,2,4-oxadiazol-5-one
PubChem CID145298771
Molecular FormulaC28H26F3N3O4
Molecular Weight525.53 g/mol
Exact Mass525.19
IUPAC Name3-[(3S)-4'-(4-cyclopropylphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-yl]-4H-1,2,4-oxadiazol-5-one
SMILESO=C1N[C@@]2(CCc3cc(OCCCC(F)(F)F)ccc32)CC(c2ccc(C3CC3)cc2)=C1c1noc(=O)[nH]1
InChIInChI=1S/C28H26F3N3O4/c29-28(30,31)11-1-13-37-20-8-9-22-19(14-20)10-12-27(22)15-21(18-6-4-17(5-7-18)16-2-3-16)23(25(35)33-27)24-32-26(36)38-34-24/h4-9,14,16H,1-3,10-13,15H2,(H,33,35)(H,32,34,36)/t27-/m0/s1
InChIKeyHPXHRKPUXYDEOY-MHZLTWQESA-N
XLogP5.23
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.53
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-[(3S)-4'-(4-cyclopropylphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-yl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[(3S)-4'-(4-cyclopropylphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-yl]-4H-1,2,4-oxadiazol-5-one (CID 145298771) is 3-[(3S)-4'-(4-cyclopropylphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-yl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[(3S)-4'-(4-cyclopropylphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-yl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[(3S)-4'-(4-cyclopropylphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-yl]-4H-1,2,4-oxadiazol-5-one is O=C1N[C@@]2(CCc3cc(OCCCC(F)(F)F)ccc32)CC(c2ccc(C3CC3)cc2)=C1c1noc(=O)[nH]1.
What is the InChIKey of 3-[(3S)-4'-(4-cyclopropylphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-yl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is HPXHRKPUXYDEOY-MHZLTWQESA-N. The full InChI is InChI=1S/C28H26F3N3O4/c29-28(30,31)11-1-13-37-20-8-9-22-19(14-20)10-12-27(22)15-21(18-6-4-17(5-7-18)16-2-3-16)23(25(35)33-27)24-32-26(36)38-34-24/h4-9,14,16H,1-3,10-13,15H2,(H,33,35)(H,32,34,36)/t27-/m0/s1.
What are the key properties of 3-[(3S)-4'-(4-cyclopropylphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-yl]-4H-1,2,4-oxadiazol-5-one?
3-[(3S)-4'-(4-cyclopropylphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-yl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 525.53 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-4'-(4-cyclopropylphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-yl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 145298771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).