3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[(2-fluorophenyl)methyl]propanamide

C26H20ClFN4O2 — CID 21088488

IUPAC3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[(2-fluorophenyl)methyl]propanamide
SMILESO=C(CCc1oc(-n2cnc3ccccc32)nc1-c1ccc(Cl)cc1)NCc1ccccc1F
InChIInChI=1S/C26H20ClFN4O2/c27-19-11-9-17(10-12-19)25-23(13-14-24(33)29-15-18-5-1-2-6-20(18)28)34-26(31-25)32-16-30-21-7-3-4-8-22(21)32/h1-12,16H,13-15H2,(H,29,33)
InChIKeyOHWBXOBRWDVQAI-UHFFFAOYSA-N
MW474.92 g/mol
LogP5.72
Rot. Bonds7

About 3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[(2-fluorophenyl)methyl]propanamide

3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[(2-fluorophenyl)methyl]propanamide (PubChem CID 21088488) has the molecular formula C26H20ClFN4O2 and a molecular weight of 474.92 g/mol. Its IUPAC name is 3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[(2-fluorophenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[(2-fluorophenyl)methyl]propanamide
PubChem CID21088488
Molecular FormulaC26H20ClFN4O2
Molecular Weight474.92 g/mol
Exact Mass474.13
IUPAC Name3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[(2-fluorophenyl)methyl]propanamide
SMILESO=C(CCc1oc(-n2cnc3ccccc32)nc1-c1ccc(Cl)cc1)NCc1ccccc1F
InChIInChI=1S/C26H20ClFN4O2/c27-19-11-9-17(10-12-19)25-23(13-14-24(33)29-15-18-5-1-2-6-20(18)28)34-26(31-25)32-16-30-21-7-3-4-8-22(21)32/h1-12,16H,13-15H2,(H,29,33)
InChIKeyOHWBXOBRWDVQAI-UHFFFAOYSA-N
XLogP5.72
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.92
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[(2-fluorophenyl)methyl]propanamide?
The IUPAC name of 3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[(2-fluorophenyl)methyl]propanamide (CID 21088488) is 3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[(2-fluorophenyl)methyl]propanamide.
What is the SMILES notation for 3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[(2-fluorophenyl)methyl]propanamide?
The canonical SMILES for 3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[(2-fluorophenyl)methyl]propanamide is O=C(CCc1oc(-n2cnc3ccccc32)nc1-c1ccc(Cl)cc1)NCc1ccccc1F.
What is the InChIKey of 3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[(2-fluorophenyl)methyl]propanamide?
The InChIKey is OHWBXOBRWDVQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClFN4O2/c27-19-11-9-17(10-12-19)25-23(13-14-24(33)29-15-18-5-1-2-6-20(18)28)34-26(31-25)32-16-30-21-7-3-4-8-22(21)32/h1-12,16H,13-15H2,(H,29,33).
What are the key properties of 3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[(2-fluorophenyl)methyl]propanamide?
3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[(2-fluorophenyl)methyl]propanamide has a molecular weight of 474.92 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[(2-fluorophenyl)methyl]propanamide is sourced from PubChem (CID 21088488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).