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

C25H24F3N5O2 — CID 145298705

IUPAC(3S)-4'-(4-methylphenyl)-5'-(2H-tetrazol-5-yl)-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-6'-one
SMILESCc1ccc(C2=C(c3nn[nH]n3)C(=O)N[C@@]3(CCc4cc(OCCCC(F)(F)F)ccc43)C2)cc1
InChIInChI=1S/C25H24F3N5O2/c1-15-3-5-16(6-4-15)19-14-24(29-23(34)21(19)22-30-32-33-31-22)11-9-17-13-18(7-8-20(17)24)35-12-2-10-25(26,27)28/h3-8,13H,2,9-12,14H2,1H3,(H,29,34)(H,30,31,32,33)/t24-/m0/s1
InChIKeyMAUVWTLJEWHWNH-DEOSSOPVSA-N
MW483.49 g/mol
LogP4.50
Rot. Bonds6

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

(3S)-4'-(4-methylphenyl)-5'-(2H-tetrazol-5-yl)-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-6'-one (PubChem CID 145298705) has the molecular formula C25H24F3N5O2 and a molecular weight of 483.49 g/mol. Its IUPAC name is (3S)-4'-(4-methylphenyl)-5'-(2H-tetrazol-5-yl)-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-6'-one.

Molecular Properties

Compound Name(3S)-4'-(4-methylphenyl)-5'-(2H-tetrazol-5-yl)-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-6'-one
PubChem CID145298705
Molecular FormulaC25H24F3N5O2
Molecular Weight483.49 g/mol
Exact Mass483.19
IUPAC Name(3S)-4'-(4-methylphenyl)-5'-(2H-tetrazol-5-yl)-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-6'-one
SMILESCc1ccc(C2=C(c3nn[nH]n3)C(=O)N[C@@]3(CCc4cc(OCCCC(F)(F)F)ccc43)C2)cc1
InChIInChI=1S/C25H24F3N5O2/c1-15-3-5-16(6-4-15)19-14-24(29-23(34)21(19)22-30-32-33-31-22)11-9-17-13-18(7-8-20(17)24)35-12-2-10-25(26,27)28/h3-8,13H,2,9-12,14H2,1H3,(H,29,34)(H,30,31,32,33)/t24-/m0/s1
InChIKeyMAUVWTLJEWHWNH-DEOSSOPVSA-N
XLogP4.50
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.49
LogP ≤ 54.50
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 (3S)-4'-(4-methylphenyl)-5'-(2H-tetrazol-5-yl)-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-6'-one?
The IUPAC name of (3S)-4'-(4-methylphenyl)-5'-(2H-tetrazol-5-yl)-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-6'-one (CID 145298705) is (3S)-4'-(4-methylphenyl)-5'-(2H-tetrazol-5-yl)-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-6'-one.
What is the SMILES notation for (3S)-4'-(4-methylphenyl)-5'-(2H-tetrazol-5-yl)-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-6'-one?
The canonical SMILES for (3S)-4'-(4-methylphenyl)-5'-(2H-tetrazol-5-yl)-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-6'-one is Cc1ccc(C2=C(c3nn[nH]n3)C(=O)N[C@@]3(CCc4cc(OCCCC(F)(F)F)ccc43)C2)cc1.
What is the InChIKey of (3S)-4'-(4-methylphenyl)-5'-(2H-tetrazol-5-yl)-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-6'-one?
The InChIKey is MAUVWTLJEWHWNH-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H24F3N5O2/c1-15-3-5-16(6-4-15)19-14-24(29-23(34)21(19)22-30-32-33-31-22)11-9-17-13-18(7-8-20(17)24)35-12-2-10-25(26,27)28/h3-8,13H,2,9-12,14H2,1H3,(H,29,34)(H,30,31,32,33)/t24-/m0/s1.
What are the key properties of (3S)-4'-(4-methylphenyl)-5'-(2H-tetrazol-5-yl)-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-6'-one?
(3S)-4'-(4-methylphenyl)-5'-(2H-tetrazol-5-yl)-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-6'-one has a molecular weight of 483.49 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4'-(4-methylphenyl)-5'-(2H-tetrazol-5-yl)-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-6'-one is sourced from PubChem (CID 145298705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).