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

C27H20ClF3N4O2 — CID 21088495

IUPAC3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide
SMILESO=C(CCc1oc(-n2cnc3ccccc32)nc1-c1ccc(Cl)cc1)NCc1ccccc1C(F)(F)F
InChIInChI=1S/C27H20ClF3N4O2/c28-19-11-9-17(10-12-19)25-23(37-26(34-25)35-16-33-21-7-3-4-8-22(21)35)13-14-24(36)32-15-18-5-1-2-6-20(18)27(29,30)31/h1-12,16H,13-15H2,(H,32,36)
InChIKeyLYCJLZZOPWPLGU-UHFFFAOYSA-N
MW524.93 g/mol
LogP6.60
Rot. Bonds7

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

3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide (PubChem CID 21088495) has the molecular formula C27H20ClF3N4O2 and a molecular weight of 524.93 g/mol. Its IUPAC name is 3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide
PubChem CID21088495
Molecular FormulaC27H20ClF3N4O2
Molecular Weight524.93 g/mol
Exact Mass524.12
IUPAC Name3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide
SMILESO=C(CCc1oc(-n2cnc3ccccc32)nc1-c1ccc(Cl)cc1)NCc1ccccc1C(F)(F)F
InChIInChI=1S/C27H20ClF3N4O2/c28-19-11-9-17(10-12-19)25-23(37-26(34-25)35-16-33-21-7-3-4-8-22(21)35)13-14-24(36)32-15-18-5-1-2-6-20(18)27(29,30)31/h1-12,16H,13-15H2,(H,32,36)
InChIKeyLYCJLZZOPWPLGU-UHFFFAOYSA-N
XLogP6.60
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.93
LogP ≤ 56.60
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-(trifluoromethyl)phenyl]methyl]propanamide?
The IUPAC name of 3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide (CID 21088495) is 3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide.
What is the SMILES notation for 3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide?
The canonical SMILES for 3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide is O=C(CCc1oc(-n2cnc3ccccc32)nc1-c1ccc(Cl)cc1)NCc1ccccc1C(F)(F)F.
What is the InChIKey of 3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide?
The InChIKey is LYCJLZZOPWPLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClF3N4O2/c28-19-11-9-17(10-12-19)25-23(37-26(34-25)35-16-33-21-7-3-4-8-22(21)35)13-14-24(36)32-15-18-5-1-2-6-20(18)27(29,30)31/h1-12,16H,13-15H2,(H,32,36).
What are the key properties of 3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide?
3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide has a molecular weight of 524.93 g/mol, XLogP of 6.60, 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-(trifluoromethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 21088495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).