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

C25H18F3N3O4 — CID 135928446

IUPAC(5aR,8aS)-1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-5a,8a-dihydropyrrolo[3,4-g]indazole-6,8-dione
SMILESCC(=O)n1nc(-c2ccccc2O)c2c1[C@H]1C(=O)N(C)C(=O)[C@H]1C(c1ccc(C(F)(F)F)cc1)=C2
InChIInChI=1S/C25H18F3N3O4/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/h3-11,19-20,33H,1-2H3/t19-,20-/m0/s1
InChIKeyWDTPNODSBYMANR-PMACEKPBSA-N
MW481.43 g/mol
LogP4.19
Rot. Bonds2

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

(5aR,8aS)-1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-5a,8a-dihydropyrrolo[3,4-g]indazole-6,8-dione (PubChem CID 135928446) has the molecular formula C25H18F3N3O4 and a molecular weight of 481.43 g/mol. Its IUPAC name is (5aR,8aS)-1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-5a,8a-dihydropyrrolo[3,4-g]indazole-6,8-dione.

Molecular Properties

Compound Name(5aR,8aS)-1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-5a,8a-dihydropyrrolo[3,4-g]indazole-6,8-dione
PubChem CID135928446
Molecular FormulaC25H18F3N3O4
Molecular Weight481.43 g/mol
Exact Mass481.12
IUPAC Name(5aR,8aS)-1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-5a,8a-dihydropyrrolo[3,4-g]indazole-6,8-dione
SMILESCC(=O)n1nc(-c2ccccc2O)c2c1[C@H]1C(=O)N(C)C(=O)[C@H]1C(c1ccc(C(F)(F)F)cc1)=C2
InChIInChI=1S/C25H18F3N3O4/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/h3-11,19-20,33H,1-2H3/t19-,20-/m0/s1
InChIKeyWDTPNODSBYMANR-PMACEKPBSA-N
XLogP4.19
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.43
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5aR,8aS)-1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-5a,8a-dihydropyrrolo[3,4-g]indazole-6,8-dione?
The IUPAC name of (5aR,8aS)-1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-5a,8a-dihydropyrrolo[3,4-g]indazole-6,8-dione (CID 135928446) is (5aR,8aS)-1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-5a,8a-dihydropyrrolo[3,4-g]indazole-6,8-dione.
What is the SMILES notation for (5aR,8aS)-1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-5a,8a-dihydropyrrolo[3,4-g]indazole-6,8-dione?
The canonical SMILES for (5aR,8aS)-1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-5a,8a-dihydropyrrolo[3,4-g]indazole-6,8-dione is CC(=O)n1nc(-c2ccccc2O)c2c1[C@H]1C(=O)N(C)C(=O)[C@H]1C(c1ccc(C(F)(F)F)cc1)=C2.
What is the InChIKey of (5aR,8aS)-1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-5a,8a-dihydropyrrolo[3,4-g]indazole-6,8-dione?
The InChIKey is WDTPNODSBYMANR-PMACEKPBSA-N. The full InChI is InChI=1S/C25H18F3N3O4/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/h3-11,19-20,33H,1-2H3/t19-,20-/m0/s1.
What are the key properties of (5aR,8aS)-1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-5a,8a-dihydropyrrolo[3,4-g]indazole-6,8-dione?
(5aR,8aS)-1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-5a,8a-dihydropyrrolo[3,4-g]indazole-6,8-dione has a molecular weight of 481.43 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,8aS)-1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-5a,8a-dihydropyrrolo[3,4-g]indazole-6,8-dione is sourced from PubChem (CID 135928446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).