1-(3-aminophenyl)-2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)propane-1,3-dione

C22H15F2N3O2 — CID 91326259

IUPAC1-(3-aminophenyl)-2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)propane-1,3-dione
SMILESNc1cccc(C(=O)C(C(=O)c2cc(F)cc(F)c2)c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C22H15F2N3O2/c23-14-8-13(9-15(24)11-14)21(29)19(20(28)12-4-3-5-16(25)10-12)22-26-17-6-1-2-7-18(17)27-22/h1-11,19H,25H2,(H,26,27)
InChIKeyOBOGXOKSFRFUIP-UHFFFAOYSA-N
MW391.38 g/mol
LogP4.27
Rot. Bonds5

About 1-(3-aminophenyl)-2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)propane-1,3-dione

1-(3-aminophenyl)-2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)propane-1,3-dione (PubChem CID 91326259) has the molecular formula C22H15F2N3O2 and a molecular weight of 391.38 g/mol. Its IUPAC name is 1-(3-aminophenyl)-2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)propane-1,3-dione.

Molecular Properties

Compound Name1-(3-aminophenyl)-2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)propane-1,3-dione
PubChem CID91326259
Molecular FormulaC22H15F2N3O2
Molecular Weight391.38 g/mol
Exact Mass391.11
IUPAC Name1-(3-aminophenyl)-2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)propane-1,3-dione
SMILESNc1cccc(C(=O)C(C(=O)c2cc(F)cc(F)c2)c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C22H15F2N3O2/c23-14-8-13(9-15(24)11-14)21(29)19(20(28)12-4-3-5-16(25)10-12)22-26-17-6-1-2-7-18(17)27-22/h1-11,19H,25H2,(H,26,27)
InChIKeyOBOGXOKSFRFUIP-UHFFFAOYSA-N
XLogP4.27
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-amino-2-[3-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-oxopropanoyl]phenyl]sulfonyliminoacetic acid
CID 90853158
2-(1H-benzimidazol-2-yl)-1-(3,5-difluorophenyl)-3-[3-(1H-imidazol-5-ylmethylamino)phenyl]propane-1,3-dione
CID 91220126
5-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-oxopropanoyl]thiophene-2-sulfonyl chloride
CID 91284993
N-(1-amino-2-oxopropyl)-3-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-oxopropanoyl]benzenesulfonamide
CID 91574005
[1-[3-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-oxopropanoyl]phenyl]-1,3-dihydroxybutan-2-yl] acetate
CID 90998942
2-(6-benzylsulfonyl-1H-benzimidazol-2-yl)-1-(3,5-difluorophenyl)-3-phenylpropane-1,3-dione
CID 91189326
3-aminobenzoic acid;1H-benzimidazol-2-amine
CID 23298600
2-(6-hydroxy-1H-benzimidazol-2-yl)-1,3-bis(3-methylphenyl)propane-1,3-dione
CID 90827603
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-fluorobenzamide
CID 18116392
1-(3,5-difluorophenyl)-2-[6-[[hydroxy(pyridin-3-yl)methyl]amino]-1H-benzimidazol-2-yl]-3-phenylpropane-1,3-dione
CID 90711510
3-amino-N-(1H-benzimidazol-2-yl)benzamide
CID 62060005
N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3,5-difluorobenzamide
CID 51960123

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)-2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)propane-1,3-dione?
The IUPAC name of 1-(3-aminophenyl)-2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)propane-1,3-dione (CID 91326259) is 1-(3-aminophenyl)-2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)propane-1,3-dione.
What is the SMILES notation for 1-(3-aminophenyl)-2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)propane-1,3-dione?
The canonical SMILES for 1-(3-aminophenyl)-2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)propane-1,3-dione is Nc1cccc(C(=O)C(C(=O)c2cc(F)cc(F)c2)c2nc3ccccc3[nH]2)c1.
What is the InChIKey of 1-(3-aminophenyl)-2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)propane-1,3-dione?
The InChIKey is OBOGXOKSFRFUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F2N3O2/c23-14-8-13(9-15(24)11-14)21(29)19(20(28)12-4-3-5-16(25)10-12)22-26-17-6-1-2-7-18(17)27-22/h1-11,19H,25H2,(H,26,27).
What are the key properties of 1-(3-aminophenyl)-2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)propane-1,3-dione?
1-(3-aminophenyl)-2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)propane-1,3-dione has a molecular weight of 391.38 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenyl)-2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)propane-1,3-dione is sourced from PubChem (CID 91326259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).