(5S,5aS,8aS,8bS)-1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-5,5a,8a,8b-tetrahydropyrrolo[3,4-g]indazole-6,8-dione

C25H20F3N3O4 — CID 135928448

IUPAC(5S,5aS,8aS,8bS)-1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-5,5a,8a,8b-tetrahydropyrrolo[3,4-g]indazole-6,8-dione
SMILESCC(=O)N1N=C(c2ccccc2O)C2=C[C@H](c3ccc(C(F)(F)F)cc3)[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@@H]21
InChIInChI=1S/C25H20F3N3O4/c1-12(32)31-22-17(21(29-31)15-5-3-4-6-18(15)33)11-16(19-20(22)24(35)30(2)23(19)34)13-7-9-14(10-8-13)25(26,27)28/h3-11,16,19-20,22,33H,1-2H3/t16-,19+,20+,22-/m1/s1
InChIKeyNSQQXMZFCGWEGN-MOFCZTIZSA-N
MW483.45 g/mol
LogP3.30
Rot. Bonds2

About (5S,5aS,8aS,8bS)-1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-5,5a,8a,8b-tetrahydropyrrolo[3,4-g]indazole-6,8-dione

(5S,5aS,8aS,8bS)-1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-5,5a,8a,8b-tetrahydropyrrolo[3,4-g]indazole-6,8-dione (PubChem CID 135928448) has the molecular formula C25H20F3N3O4 and a molecular weight of 483.45 g/mol. Its IUPAC name is (5S,5aS,8aS,8bS)-1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-5,5a,8a,8b-tetrahydropyrrolo[3,4-g]indazole-6,8-dione.

Molecular Properties

Compound Name(5S,5aS,8aS,8bS)-1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-5,5a,8a,8b-tetrahydropyrrolo[3,4-g]indazole-6,8-dione
PubChem CID135928448
Molecular FormulaC25H20F3N3O4
Molecular Weight483.45 g/mol
Exact Mass483.14
IUPAC Name(5S,5aS,8aS,8bS)-1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-5,5a,8a,8b-tetrahydropyrrolo[3,4-g]indazole-6,8-dione
SMILESCC(=O)N1N=C(c2ccccc2O)C2=C[C@H](c3ccc(C(F)(F)F)cc3)[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@@H]21
InChIInChI=1S/C25H20F3N3O4/c1-12(32)31-22-17(21(29-31)15-5-3-4-6-18(15)33)11-16(19-20(22)24(35)30(2)23(19)34)13-7-9-14(10-8-13)25(26,27)28/h3-11,16,19-20,22,33H,1-2H3/t16-,19+,20+,22-/m1/s1
InChIKeyNSQQXMZFCGWEGN-MOFCZTIZSA-N
XLogP3.30
TPSA90.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.45
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (5S,5aS,8aS,8bS)-1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-5,5a,8a,8b-tetrahydropyrrolo[3,4-g]indazole-6,8-dione with MolForge

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Related Compounds

(5S,5aS,8aS,8bS)-1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-phenyl-5,5a,8a,8b-tetrahydropyrrolo[3,4-g]indazole-6,8-dione
CID 137298643
3-Acetyl-1-(2-hydroxyphenyl)-7-methyl-5-phenyl-5,5a,8a,8b-tetrahydropyrrolo[3,4-e]indazole-6,8-dione
CID 137295307
(5S,5aS,8aS,8bS)-1-acetyl-5-(4-chlorophenyl)-3-(2-hydroxyphenyl)-7-methyl-5,5a,8a,8b-tetrahydropyrrolo[3,4-g]indazole-6,8-dione
CID 135489367
(5R,5aS,8aS,8bS)-1-acetyl-5-(4-chlorophenyl)-3-(2-hydroxyphenyl)-7-methyl-5,5a,8a,8b-tetrahydropyrrolo[3,4-g]indazole-6,8-dione
CID 136801088

Frequently Asked Questions

What is the IUPAC name of (5S,5aS,8aS,8bS)-1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-5,5a,8a,8b-tetrahydropyrrolo[3,4-g]indazole-6,8-dione?
The IUPAC name of (5S,5aS,8aS,8bS)-1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-5,5a,8a,8b-tetrahydropyrrolo[3,4-g]indazole-6,8-dione (CID 135928448) is (5S,5aS,8aS,8bS)-1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-5,5a,8a,8b-tetrahydropyrrolo[3,4-g]indazole-6,8-dione.
What is the SMILES notation for (5S,5aS,8aS,8bS)-1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-5,5a,8a,8b-tetrahydropyrrolo[3,4-g]indazole-6,8-dione?
The canonical SMILES for (5S,5aS,8aS,8bS)-1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-5,5a,8a,8b-tetrahydropyrrolo[3,4-g]indazole-6,8-dione is CC(=O)N1N=C(c2ccccc2O)C2=C[C@H](c3ccc(C(F)(F)F)cc3)[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@@H]21.
What is the InChIKey of (5S,5aS,8aS,8bS)-1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-5,5a,8a,8b-tetrahydropyrrolo[3,4-g]indazole-6,8-dione?
The InChIKey is NSQQXMZFCGWEGN-MOFCZTIZSA-N. The full InChI is InChI=1S/C25H20F3N3O4/c1-12(32)31-22-17(21(29-31)15-5-3-4-6-18(15)33)11-16(19-20(22)24(35)30(2)23(19)34)13-7-9-14(10-8-13)25(26,27)28/h3-11,16,19-20,22,33H,1-2H3/t16-,19+,20+,22-/m1/s1.
What are the key properties of (5S,5aS,8aS,8bS)-1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-5,5a,8a,8b-tetrahydropyrrolo[3,4-g]indazole-6,8-dione?
(5S,5aS,8aS,8bS)-1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-5,5a,8a,8b-tetrahydropyrrolo[3,4-g]indazole-6,8-dione has a molecular weight of 483.45 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,5aS,8aS,8bS)-1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-5,5a,8a,8b-tetrahydropyrrolo[3,4-g]indazole-6,8-dione is sourced from PubChem (CID 135928448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).