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

C24H22F3N5O — CID 145298823

IUPAC4'-(4-methylphenyl)-5'-(2H-tetrazol-5-yl)-5-(3,3,3-trifluoropropyl)spiro[1,3-dihydroindene-2,2'-1,3-dihydropyridine]-6'-one
SMILESCc1ccc(C2=C(c3nn[nH]n3)C(=O)NC3(C2)Cc2ccc(CCC(F)(F)F)cc2C3)cc1
InChIInChI=1S/C24H22F3N5O/c1-14-2-5-16(6-3-14)19-13-23(28-22(33)20(19)21-29-31-32-30-21)11-17-7-4-15(10-18(17)12-23)8-9-24(25,26)27/h2-7,10H,8-9,11-13H2,1H3,(H,28,33)(H,29,30,31,32)
InChIKeyOLLLYMYOYNMRMG-UHFFFAOYSA-N
MW453.47 g/mol
LogP3.97
Rot. Bonds4

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

4'-(4-methylphenyl)-5'-(2H-tetrazol-5-yl)-5-(3,3,3-trifluoropropyl)spiro[1,3-dihydroindene-2,2'-1,3-dihydropyridine]-6'-one (PubChem CID 145298823) has the molecular formula C24H22F3N5O and a molecular weight of 453.47 g/mol. Its IUPAC name is 4'-(4-methylphenyl)-5'-(2H-tetrazol-5-yl)-5-(3,3,3-trifluoropropyl)spiro[1,3-dihydroindene-2,2'-1,3-dihydropyridine]-6'-one.

Molecular Properties

Compound Name4'-(4-methylphenyl)-5'-(2H-tetrazol-5-yl)-5-(3,3,3-trifluoropropyl)spiro[1,3-dihydroindene-2,2'-1,3-dihydropyridine]-6'-one
PubChem CID145298823
Molecular FormulaC24H22F3N5O
Molecular Weight453.47 g/mol
Exact Mass453.18
IUPAC Name4'-(4-methylphenyl)-5'-(2H-tetrazol-5-yl)-5-(3,3,3-trifluoropropyl)spiro[1,3-dihydroindene-2,2'-1,3-dihydropyridine]-6'-one
SMILESCc1ccc(C2=C(c3nn[nH]n3)C(=O)NC3(C2)Cc2ccc(CCC(F)(F)F)cc2C3)cc1
InChIInChI=1S/C24H22F3N5O/c1-14-2-5-16(6-3-14)19-13-23(28-22(33)20(19)21-29-31-32-30-21)11-17-7-4-15(10-18(17)12-23)8-9-24(25,26)27/h2-7,10H,8-9,11-13H2,1H3,(H,28,33)(H,29,30,31,32)
InChIKeyOLLLYMYOYNMRMG-UHFFFAOYSA-N
XLogP3.97
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4'-(4-methylphenyl)-5'-(2H-tetrazol-5-yl)-5-(3,3,3-trifluoropropyl)spiro[1,3-dihydroindene-2,2'-1,3-dihydropyridine]-6'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4'-(4-methylphenyl)-5'-(2H-tetrazol-5-yl)-5-(3,3,3-trifluoropropyl)spiro[1,3-dihydroindene-2,2'-1,3-dihydropyridine]-6'-one?
The IUPAC name of 4'-(4-methylphenyl)-5'-(2H-tetrazol-5-yl)-5-(3,3,3-trifluoropropyl)spiro[1,3-dihydroindene-2,2'-1,3-dihydropyridine]-6'-one (CID 145298823) is 4'-(4-methylphenyl)-5'-(2H-tetrazol-5-yl)-5-(3,3,3-trifluoropropyl)spiro[1,3-dihydroindene-2,2'-1,3-dihydropyridine]-6'-one.
What is the SMILES notation for 4'-(4-methylphenyl)-5'-(2H-tetrazol-5-yl)-5-(3,3,3-trifluoropropyl)spiro[1,3-dihydroindene-2,2'-1,3-dihydropyridine]-6'-one?
The canonical SMILES for 4'-(4-methylphenyl)-5'-(2H-tetrazol-5-yl)-5-(3,3,3-trifluoropropyl)spiro[1,3-dihydroindene-2,2'-1,3-dihydropyridine]-6'-one is Cc1ccc(C2=C(c3nn[nH]n3)C(=O)NC3(C2)Cc2ccc(CCC(F)(F)F)cc2C3)cc1.
What is the InChIKey of 4'-(4-methylphenyl)-5'-(2H-tetrazol-5-yl)-5-(3,3,3-trifluoropropyl)spiro[1,3-dihydroindene-2,2'-1,3-dihydropyridine]-6'-one?
The InChIKey is OLLLYMYOYNMRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O/c1-14-2-5-16(6-3-14)19-13-23(28-22(33)20(19)21-29-31-32-30-21)11-17-7-4-15(10-18(17)12-23)8-9-24(25,26)27/h2-7,10H,8-9,11-13H2,1H3,(H,28,33)(H,29,30,31,32).
What are the key properties of 4'-(4-methylphenyl)-5'-(2H-tetrazol-5-yl)-5-(3,3,3-trifluoropropyl)spiro[1,3-dihydroindene-2,2'-1,3-dihydropyridine]-6'-one?
4'-(4-methylphenyl)-5'-(2H-tetrazol-5-yl)-5-(3,3,3-trifluoropropyl)spiro[1,3-dihydroindene-2,2'-1,3-dihydropyridine]-6'-one has a molecular weight of 453.47 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-(4-methylphenyl)-5'-(2H-tetrazol-5-yl)-5-(3,3,3-trifluoropropyl)spiro[1,3-dihydroindene-2,2'-1,3-dihydropyridine]-6'-one is sourced from PubChem (CID 145298823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).