3-[(3S)-4'-(3-fluoro-4-methoxyphenyl)-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

C26H23F4N3O5 — CID 145298676

IUPAC3-[(3S)-4'-(3-fluoro-4-methoxyphenyl)-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
SMILESCOc1ccc(C2=C(c3noc(=O)[nH]3)C(=O)N[C@@]3(CCc4cc(OCCCC(F)(F)F)ccc43)C2)cc1F
InChIInChI=1S/C26H23F4N3O5/c1-36-20-6-3-14(12-19(20)27)17-13-25(32-23(34)21(17)22-31-24(35)38-33-22)9-7-15-11-16(4-5-18(15)25)37-10-2-8-26(28,29)30/h3-6,11-12H,2,7-10,13H2,1H3,(H,32,34)(H,31,33,35)/t25-/m0/s1
InChIKeyNDWVMJZJVNQWFQ-VWLOTQADSA-N
MW533.48 g/mol
LogP4.50
Rot. Bonds7

About 3-[(3S)-4'-(3-fluoro-4-methoxyphenyl)-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-fluoro-4-methoxyphenyl)-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 145298676) has the molecular formula C26H23F4N3O5 and a molecular weight of 533.48 g/mol. Its IUPAC name is 3-[(3S)-4'-(3-fluoro-4-methoxyphenyl)-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-fluoro-4-methoxyphenyl)-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 CID145298676
Molecular FormulaC26H23F4N3O5
Molecular Weight533.48 g/mol
Exact Mass533.16
IUPAC Name3-[(3S)-4'-(3-fluoro-4-methoxyphenyl)-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
SMILESCOc1ccc(C2=C(c3noc(=O)[nH]3)C(=O)N[C@@]3(CCc4cc(OCCCC(F)(F)F)ccc43)C2)cc1F
InChIInChI=1S/C26H23F4N3O5/c1-36-20-6-3-14(12-19(20)27)17-13-25(32-23(34)21(17)22-31-24(35)38-33-22)9-7-15-11-16(4-5-18(15)25)37-10-2-8-26(28,29)30/h3-6,11-12H,2,7-10,13H2,1H3,(H,32,34)(H,31,33,35)/t25-/m0/s1
InChIKeyNDWVMJZJVNQWFQ-VWLOTQADSA-N
XLogP4.50
TPSA106.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.48
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(3S)-4'-(3-fluoro-4-methoxyphenyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-4'-(3-fluoro-4-methoxyphenyl)-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-fluoro-4-methoxyphenyl)-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 145298676) is 3-[(3S)-4'-(3-fluoro-4-methoxyphenyl)-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-fluoro-4-methoxyphenyl)-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-fluoro-4-methoxyphenyl)-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 COc1ccc(C2=C(c3noc(=O)[nH]3)C(=O)N[C@@]3(CCc4cc(OCCCC(F)(F)F)ccc43)C2)cc1F.
What is the InChIKey of 3-[(3S)-4'-(3-fluoro-4-methoxyphenyl)-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 NDWVMJZJVNQWFQ-VWLOTQADSA-N. The full InChI is InChI=1S/C26H23F4N3O5/c1-36-20-6-3-14(12-19(20)27)17-13-25(32-23(34)21(17)22-31-24(35)38-33-22)9-7-15-11-16(4-5-18(15)25)37-10-2-8-26(28,29)30/h3-6,11-12H,2,7-10,13H2,1H3,(H,32,34)(H,31,33,35)/t25-/m0/s1.
What are the key properties of 3-[(3S)-4'-(3-fluoro-4-methoxyphenyl)-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-fluoro-4-methoxyphenyl)-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 533.48 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-4'-(3-fluoro-4-methoxyphenyl)-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 145298676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).