2-(1H-benzimidazol-2-yl)-1-(3,5-difluorophenyl)-3-[3-(1H-imidazol-5-ylmethylamino)phenyl]propane-1,3-dione

C26H19F2N5O2 — CID 91220126

IUPAC2-(1H-benzimidazol-2-yl)-1-(3,5-difluorophenyl)-3-[3-(1H-imidazol-5-ylmethylamino)phenyl]propane-1,3-dione
SMILESO=C(c1cc(F)cc(F)c1)C(C(=O)c1cccc(NCc2cnc[nH]2)c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C26H19F2N5O2/c27-17-8-16(9-18(28)11-17)25(35)23(26-32-21-6-1-2-7-22(21)33-26)24(34)15-4-3-5-19(10-15)30-13-20-12-29-14-31-20/h1-12,14,23,30H,13H2,(H,29,31)(H,32,33)
InChIKeyXMPWVAQUEMPYFI-UHFFFAOYSA-N
MW471.47 g/mol
LogP5.03
Rot. Bonds8

About 2-(1H-benzimidazol-2-yl)-1-(3,5-difluorophenyl)-3-[3-(1H-imidazol-5-ylmethylamino)phenyl]propane-1,3-dione

2-(1H-benzimidazol-2-yl)-1-(3,5-difluorophenyl)-3-[3-(1H-imidazol-5-ylmethylamino)phenyl]propane-1,3-dione (PubChem CID 91220126) has the molecular formula C26H19F2N5O2 and a molecular weight of 471.47 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-1-(3,5-difluorophenyl)-3-[3-(1H-imidazol-5-ylmethylamino)phenyl]propane-1,3-dione.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-1-(3,5-difluorophenyl)-3-[3-(1H-imidazol-5-ylmethylamino)phenyl]propane-1,3-dione
PubChem CID91220126
Molecular FormulaC26H19F2N5O2
Molecular Weight471.47 g/mol
Exact Mass471.15
IUPAC Name2-(1H-benzimidazol-2-yl)-1-(3,5-difluorophenyl)-3-[3-(1H-imidazol-5-ylmethylamino)phenyl]propane-1,3-dione
SMILESO=C(c1cc(F)cc(F)c1)C(C(=O)c1cccc(NCc2cnc[nH]2)c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C26H19F2N5O2/c27-17-8-16(9-18(28)11-17)25(35)23(26-32-21-6-1-2-7-22(21)33-26)24(34)15-4-3-5-19(10-15)30-13-20-12-29-14-31-20/h1-12,14,23,30H,13H2,(H,29,31)(H,32,33)
InChIKeyXMPWVAQUEMPYFI-UHFFFAOYSA-N
XLogP5.03
TPSA103.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.47
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-1-(3,5-difluorophenyl)-3-[3-(1H-imidazol-5-ylmethylamino)phenyl]propane-1,3-dione?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-1-(3,5-difluorophenyl)-3-[3-(1H-imidazol-5-ylmethylamino)phenyl]propane-1,3-dione (CID 91220126) is 2-(1H-benzimidazol-2-yl)-1-(3,5-difluorophenyl)-3-[3-(1H-imidazol-5-ylmethylamino)phenyl]propane-1,3-dione.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-1-(3,5-difluorophenyl)-3-[3-(1H-imidazol-5-ylmethylamino)phenyl]propane-1,3-dione?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-1-(3,5-difluorophenyl)-3-[3-(1H-imidazol-5-ylmethylamino)phenyl]propane-1,3-dione is O=C(c1cc(F)cc(F)c1)C(C(=O)c1cccc(NCc2cnc[nH]2)c1)c1nc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-1-(3,5-difluorophenyl)-3-[3-(1H-imidazol-5-ylmethylamino)phenyl]propane-1,3-dione?
The InChIKey is XMPWVAQUEMPYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F2N5O2/c27-17-8-16(9-18(28)11-17)25(35)23(26-32-21-6-1-2-7-22(21)33-26)24(34)15-4-3-5-19(10-15)30-13-20-12-29-14-31-20/h1-12,14,23,30H,13H2,(H,29,31)(H,32,33).
What are the key properties of 2-(1H-benzimidazol-2-yl)-1-(3,5-difluorophenyl)-3-[3-(1H-imidazol-5-ylmethylamino)phenyl]propane-1,3-dione?
2-(1H-benzimidazol-2-yl)-1-(3,5-difluorophenyl)-3-[3-(1H-imidazol-5-ylmethylamino)phenyl]propane-1,3-dione has a molecular weight of 471.47 g/mol, XLogP of 5.03, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-1-(3,5-difluorophenyl)-3-[3-(1H-imidazol-5-ylmethylamino)phenyl]propane-1,3-dione is sourced from PubChem (CID 91220126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).