1-[1-(3H-benzimidazol-5-yl)-4,5-dihydroxy-2-(2,3,5-trifluorophenyl)pyrrol-3-yl]-2,2-dimethylpropan-1-one

C22H18F3N3O3 — CID 90824252

IUPAC1-[1-(3H-benzimidazol-5-yl)-4,5-dihydroxy-2-(2,3,5-trifluorophenyl)pyrrol-3-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1c(O)c(O)n(-c2ccc3nc[nH]c3c2)c1-c1cc(F)cc(F)c1F
InChIInChI=1S/C22H18F3N3O3/c1-22(2,3)20(30)16-18(12-6-10(23)7-13(24)17(12)25)28(21(31)19(16)29)11-4-5-14-15(8-11)27-9-26-14/h4-9,29,31H,1-3H3,(H,26,27)
InChIKeyIOEXJAKTTDIIFM-UHFFFAOYSA-N
MW429.40 g/mol
LogP5.08
Rot. Bonds3

About 1-[1-(3H-benzimidazol-5-yl)-4,5-dihydroxy-2-(2,3,5-trifluorophenyl)pyrrol-3-yl]-2,2-dimethylpropan-1-one

1-[1-(3H-benzimidazol-5-yl)-4,5-dihydroxy-2-(2,3,5-trifluorophenyl)pyrrol-3-yl]-2,2-dimethylpropan-1-one (PubChem CID 90824252) has the molecular formula C22H18F3N3O3 and a molecular weight of 429.40 g/mol. Its IUPAC name is 1-[1-(3H-benzimidazol-5-yl)-4,5-dihydroxy-2-(2,3,5-trifluorophenyl)pyrrol-3-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[1-(3H-benzimidazol-5-yl)-4,5-dihydroxy-2-(2,3,5-trifluorophenyl)pyrrol-3-yl]-2,2-dimethylpropan-1-one
PubChem CID90824252
Molecular FormulaC22H18F3N3O3
Molecular Weight429.40 g/mol
Exact Mass429.13
IUPAC Name1-[1-(3H-benzimidazol-5-yl)-4,5-dihydroxy-2-(2,3,5-trifluorophenyl)pyrrol-3-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1c(O)c(O)n(-c2ccc3nc[nH]c3c2)c1-c1cc(F)cc(F)c1F
InChIInChI=1S/C22H18F3N3O3/c1-22(2,3)20(30)16-18(12-6-10(23)7-13(24)17(12)25)28(21(31)19(16)29)11-4-5-14-15(8-11)27-9-26-14/h4-9,29,31H,1-3H3,(H,26,27)
InChIKeyIOEXJAKTTDIIFM-UHFFFAOYSA-N
XLogP5.08
TPSA91.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.40
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3H-benzimidazol-5-yl)-4,5-dihydroxy-2-(2,3,5-trifluorophenyl)pyrrol-3-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[1-(3H-benzimidazol-5-yl)-4,5-dihydroxy-2-(2,3,5-trifluorophenyl)pyrrol-3-yl]-2,2-dimethylpropan-1-one (CID 90824252) is 1-[1-(3H-benzimidazol-5-yl)-4,5-dihydroxy-2-(2,3,5-trifluorophenyl)pyrrol-3-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[1-(3H-benzimidazol-5-yl)-4,5-dihydroxy-2-(2,3,5-trifluorophenyl)pyrrol-3-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[1-(3H-benzimidazol-5-yl)-4,5-dihydroxy-2-(2,3,5-trifluorophenyl)pyrrol-3-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)c1c(O)c(O)n(-c2ccc3nc[nH]c3c2)c1-c1cc(F)cc(F)c1F.
What is the InChIKey of 1-[1-(3H-benzimidazol-5-yl)-4,5-dihydroxy-2-(2,3,5-trifluorophenyl)pyrrol-3-yl]-2,2-dimethylpropan-1-one?
The InChIKey is IOEXJAKTTDIIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O3/c1-22(2,3)20(30)16-18(12-6-10(23)7-13(24)17(12)25)28(21(31)19(16)29)11-4-5-14-15(8-11)27-9-26-14/h4-9,29,31H,1-3H3,(H,26,27).
What are the key properties of 1-[1-(3H-benzimidazol-5-yl)-4,5-dihydroxy-2-(2,3,5-trifluorophenyl)pyrrol-3-yl]-2,2-dimethylpropan-1-one?
1-[1-(3H-benzimidazol-5-yl)-4,5-dihydroxy-2-(2,3,5-trifluorophenyl)pyrrol-3-yl]-2,2-dimethylpropan-1-one has a molecular weight of 429.40 g/mol, XLogP of 5.08, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3H-benzimidazol-5-yl)-4,5-dihydroxy-2-(2,3,5-trifluorophenyl)pyrrol-3-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 90824252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).