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

C26H19BrClFN4O2 — CID 21088501

IUPAC3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[(3-bromo-4-fluorophenyl)methyl]propanamide
SMILESO=C(CCc1oc(-n2cnc3ccccc32)nc1-c1ccc(Cl)cc1)NCc1ccc(F)c(Br)c1
InChIInChI=1S/C26H19BrClFN4O2/c27-19-13-16(5-10-20(19)29)14-30-24(34)12-11-23-25(17-6-8-18(28)9-7-17)32-26(35-23)33-15-31-21-3-1-2-4-22(21)33/h1-10,13,15H,11-12,14H2,(H,30,34)
InChIKeyVZHVRGNNKNJDJQ-UHFFFAOYSA-N
MW553.82 g/mol
LogP6.48
Rot. Bonds7

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

3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[(3-bromo-4-fluorophenyl)methyl]propanamide (PubChem CID 21088501) has the molecular formula C26H19BrClFN4O2 and a molecular weight of 553.82 g/mol. Its IUPAC name is 3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[(3-bromo-4-fluorophenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[(3-bromo-4-fluorophenyl)methyl]propanamide
PubChem CID21088501
Molecular FormulaC26H19BrClFN4O2
Molecular Weight553.82 g/mol
Exact Mass552.04
IUPAC Name3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[(3-bromo-4-fluorophenyl)methyl]propanamide
SMILESO=C(CCc1oc(-n2cnc3ccccc32)nc1-c1ccc(Cl)cc1)NCc1ccc(F)c(Br)c1
InChIInChI=1S/C26H19BrClFN4O2/c27-19-13-16(5-10-20(19)29)14-30-24(34)12-11-23-25(17-6-8-18(28)9-7-17)32-26(35-23)33-15-31-21-3-1-2-4-22(21)33/h1-10,13,15H,11-12,14H2,(H,30,34)
InChIKeyVZHVRGNNKNJDJQ-UHFFFAOYSA-N
XLogP6.48
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.82
LogP ≤ 56.48
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-[(3-bromo-4-fluorophenyl)methyl]propanamide?
The IUPAC name of 3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[(3-bromo-4-fluorophenyl)methyl]propanamide (CID 21088501) is 3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[(3-bromo-4-fluorophenyl)methyl]propanamide.
What is the SMILES notation for 3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[(3-bromo-4-fluorophenyl)methyl]propanamide?
The canonical SMILES for 3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[(3-bromo-4-fluorophenyl)methyl]propanamide is O=C(CCc1oc(-n2cnc3ccccc32)nc1-c1ccc(Cl)cc1)NCc1ccc(F)c(Br)c1.
What is the InChIKey of 3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[(3-bromo-4-fluorophenyl)methyl]propanamide?
The InChIKey is VZHVRGNNKNJDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19BrClFN4O2/c27-19-13-16(5-10-20(19)29)14-30-24(34)12-11-23-25(17-6-8-18(28)9-7-17)32-26(35-23)33-15-31-21-3-1-2-4-22(21)33/h1-10,13,15H,11-12,14H2,(H,30,34).
What are the key properties of 3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[(3-bromo-4-fluorophenyl)methyl]propanamide?
3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[(3-bromo-4-fluorophenyl)methyl]propanamide has a molecular weight of 553.82 g/mol, XLogP of 6.48, 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-[(3-bromo-4-fluorophenyl)methyl]propanamide is sourced from PubChem (CID 21088501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).