3-[(3S)-4'-(3,4-dihydro-2H-chromen-6-yl)-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

C28H26F3N3O5 — CID 145298746

IUPAC3-[(3S)-4'-(3,4-dihydro-2H-chromen-6-yl)-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(c2ccc3c(c2)CCCO3)=C1c1noc(=O)[nH]1
InChIInChI=1S/C28H26F3N3O5/c29-28(30,31)9-2-12-37-19-5-6-21-17(14-19)8-10-27(21)15-20(16-4-7-22-18(13-16)3-1-11-38-22)23(25(35)33-27)24-32-26(36)39-34-24/h4-7,13-14H,1-3,8-12,15H2,(H,33,35)(H,32,34,36)/t27-/m0/s1
InChIKeyLRMZZCIQBHSJNJ-MHZLTWQESA-N
MW541.53 g/mol
LogP4.68
Rot. Bonds6

About 3-[(3S)-4'-(3,4-dihydro-2H-chromen-6-yl)-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'-(3,4-dihydro-2H-chromen-6-yl)-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 145298746) has the molecular formula C28H26F3N3O5 and a molecular weight of 541.53 g/mol. Its IUPAC name is 3-[(3S)-4'-(3,4-dihydro-2H-chromen-6-yl)-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'-(3,4-dihydro-2H-chromen-6-yl)-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 CID145298746
Molecular FormulaC28H26F3N3O5
Molecular Weight541.53 g/mol
Exact Mass541.18
IUPAC Name3-[(3S)-4'-(3,4-dihydro-2H-chromen-6-yl)-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(c2ccc3c(c2)CCCO3)=C1c1noc(=O)[nH]1
InChIInChI=1S/C28H26F3N3O5/c29-28(30,31)9-2-12-37-19-5-6-21-17(14-19)8-10-27(21)15-20(16-4-7-22-18(13-16)3-1-11-38-22)23(25(35)33-27)24-32-26(36)39-34-24/h4-7,13-14H,1-3,8-12,15H2,(H,33,35)(H,32,34,36)/t27-/m0/s1
InChIKeyLRMZZCIQBHSJNJ-MHZLTWQESA-N
XLogP4.68
TPSA106.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.53
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'-(3,4-dihydro-2H-chromen-6-yl)-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'-(3,4-dihydro-2H-chromen-6-yl)-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 145298746) is 3-[(3S)-4'-(3,4-dihydro-2H-chromen-6-yl)-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'-(3,4-dihydro-2H-chromen-6-yl)-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'-(3,4-dihydro-2H-chromen-6-yl)-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(c2ccc3c(c2)CCCO3)=C1c1noc(=O)[nH]1.
What is the InChIKey of 3-[(3S)-4'-(3,4-dihydro-2H-chromen-6-yl)-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 LRMZZCIQBHSJNJ-MHZLTWQESA-N. The full InChI is InChI=1S/C28H26F3N3O5/c29-28(30,31)9-2-12-37-19-5-6-21-17(14-19)8-10-27(21)15-20(16-4-7-22-18(13-16)3-1-11-38-22)23(25(35)33-27)24-32-26(36)39-34-24/h4-7,13-14H,1-3,8-12,15H2,(H,33,35)(H,32,34,36)/t27-/m0/s1.
What are the key properties of 3-[(3S)-4'-(3,4-dihydro-2H-chromen-6-yl)-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'-(3,4-dihydro-2H-chromen-6-yl)-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 541.53 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-4'-(3,4-dihydro-2H-chromen-6-yl)-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 145298746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).