3-[(2S)-4-[4-(2-hydroxypropan-2-yl)phenyl]-6-oxo-7'-(4,4,4-trifluorobutoxy)spiro[1,3-dihydropyridine-2,4'-2,3-dihydro-1H-naphthalene]-5-yl]-4H-1,2,4-oxadiazol-5-one

C29H30F3N3O5 — CID 145298671

IUPAC3-[(2S)-4-[4-(2-hydroxypropan-2-yl)phenyl]-6-oxo-7'-(4,4,4-trifluorobutoxy)spiro[1,3-dihydropyridine-2,4'-2,3-dihydro-1H-naphthalene]-5-yl]-4H-1,2,4-oxadiazol-5-one
SMILESCC(C)(O)c1ccc(C2=C(c3noc(=O)[nH]3)C(=O)N[C@@]3(CCCc4cc(OCCCC(F)(F)F)ccc43)C2)cc1
InChIInChI=1S/C29H30F3N3O5/c1-27(2,38)19-8-6-17(7-9-19)21-16-28(34-25(36)23(21)24-33-26(37)40-35-24)12-3-5-18-15-20(10-11-22(18)28)39-14-4-13-29(30,31)32/h6-11,15,38H,3-5,12-14,16H2,1-2H3,(H,34,36)(H,33,35,37)/t28-/m0/s1
InChIKeyGBBHWNDGAJPJIB-NDEPHWFRSA-N
MW557.57 g/mol
LogP4.97
Rot. Bonds7

About 3-[(2S)-4-[4-(2-hydroxypropan-2-yl)phenyl]-6-oxo-7'-(4,4,4-trifluorobutoxy)spiro[1,3-dihydropyridine-2,4'-2,3-dihydro-1H-naphthalene]-5-yl]-4H-1,2,4-oxadiazol-5-one

3-[(2S)-4-[4-(2-hydroxypropan-2-yl)phenyl]-6-oxo-7'-(4,4,4-trifluorobutoxy)spiro[1,3-dihydropyridine-2,4'-2,3-dihydro-1H-naphthalene]-5-yl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 145298671) has the molecular formula C29H30F3N3O5 and a molecular weight of 557.57 g/mol. Its IUPAC name is 3-[(2S)-4-[4-(2-hydroxypropan-2-yl)phenyl]-6-oxo-7'-(4,4,4-trifluorobutoxy)spiro[1,3-dihydropyridine-2,4'-2,3-dihydro-1H-naphthalene]-5-yl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[(2S)-4-[4-(2-hydroxypropan-2-yl)phenyl]-6-oxo-7'-(4,4,4-trifluorobutoxy)spiro[1,3-dihydropyridine-2,4'-2,3-dihydro-1H-naphthalene]-5-yl]-4H-1,2,4-oxadiazol-5-one
PubChem CID145298671
Molecular FormulaC29H30F3N3O5
Molecular Weight557.57 g/mol
Exact Mass557.21
IUPAC Name3-[(2S)-4-[4-(2-hydroxypropan-2-yl)phenyl]-6-oxo-7'-(4,4,4-trifluorobutoxy)spiro[1,3-dihydropyridine-2,4'-2,3-dihydro-1H-naphthalene]-5-yl]-4H-1,2,4-oxadiazol-5-one
SMILESCC(C)(O)c1ccc(C2=C(c3noc(=O)[nH]3)C(=O)N[C@@]3(CCCc4cc(OCCCC(F)(F)F)ccc43)C2)cc1
InChIInChI=1S/C29H30F3N3O5/c1-27(2,38)19-8-6-17(7-9-19)21-16-28(34-25(36)23(21)24-33-26(37)40-35-24)12-3-5-18-15-20(10-11-22(18)28)39-14-4-13-29(30,31)32/h6-11,15,38H,3-5,12-14,16H2,1-2H3,(H,34,36)(H,33,35,37)/t28-/m0/s1
InChIKeyGBBHWNDGAJPJIB-NDEPHWFRSA-N
XLogP4.97
TPSA117.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.57
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(2S)-4-[4-(2-hydroxypropan-2-yl)phenyl]-6-oxo-7'-(4,4,4-trifluorobutoxy)spiro[1,3-dihydropyridine-2,4'-2,3-dihydro-1H-naphthalene]-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-[(2S)-4-[4-(2-hydroxypropan-2-yl)phenyl]-6-oxo-7'-(4,4,4-trifluorobutoxy)spiro[1,3-dihydropyridine-2,4'-2,3-dihydro-1H-naphthalene]-5-yl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[(2S)-4-[4-(2-hydroxypropan-2-yl)phenyl]-6-oxo-7'-(4,4,4-trifluorobutoxy)spiro[1,3-dihydropyridine-2,4'-2,3-dihydro-1H-naphthalene]-5-yl]-4H-1,2,4-oxadiazol-5-one (CID 145298671) is 3-[(2S)-4-[4-(2-hydroxypropan-2-yl)phenyl]-6-oxo-7'-(4,4,4-trifluorobutoxy)spiro[1,3-dihydropyridine-2,4'-2,3-dihydro-1H-naphthalene]-5-yl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[(2S)-4-[4-(2-hydroxypropan-2-yl)phenyl]-6-oxo-7'-(4,4,4-trifluorobutoxy)spiro[1,3-dihydropyridine-2,4'-2,3-dihydro-1H-naphthalene]-5-yl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[(2S)-4-[4-(2-hydroxypropan-2-yl)phenyl]-6-oxo-7'-(4,4,4-trifluorobutoxy)spiro[1,3-dihydropyridine-2,4'-2,3-dihydro-1H-naphthalene]-5-yl]-4H-1,2,4-oxadiazol-5-one is CC(C)(O)c1ccc(C2=C(c3noc(=O)[nH]3)C(=O)N[C@@]3(CCCc4cc(OCCCC(F)(F)F)ccc43)C2)cc1.
What is the InChIKey of 3-[(2S)-4-[4-(2-hydroxypropan-2-yl)phenyl]-6-oxo-7'-(4,4,4-trifluorobutoxy)spiro[1,3-dihydropyridine-2,4'-2,3-dihydro-1H-naphthalene]-5-yl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is GBBHWNDGAJPJIB-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H30F3N3O5/c1-27(2,38)19-8-6-17(7-9-19)21-16-28(34-25(36)23(21)24-33-26(37)40-35-24)12-3-5-18-15-20(10-11-22(18)28)39-14-4-13-29(30,31)32/h6-11,15,38H,3-5,12-14,16H2,1-2H3,(H,34,36)(H,33,35,37)/t28-/m0/s1.
What are the key properties of 3-[(2S)-4-[4-(2-hydroxypropan-2-yl)phenyl]-6-oxo-7'-(4,4,4-trifluorobutoxy)spiro[1,3-dihydropyridine-2,4'-2,3-dihydro-1H-naphthalene]-5-yl]-4H-1,2,4-oxadiazol-5-one?
3-[(2S)-4-[4-(2-hydroxypropan-2-yl)phenyl]-6-oxo-7'-(4,4,4-trifluorobutoxy)spiro[1,3-dihydropyridine-2,4'-2,3-dihydro-1H-naphthalene]-5-yl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 557.57 g/mol, XLogP of 4.97, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-4-[4-(2-hydroxypropan-2-yl)phenyl]-6-oxo-7'-(4,4,4-trifluorobutoxy)spiro[1,3-dihydropyridine-2,4'-2,3-dihydro-1H-naphthalene]-5-yl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 145298671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).