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

C27H19ClF4N4O2 — CID 21088506

IUPAC3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]propanamide
SMILESO=C(CCc1oc(-n2cnc3ccccc32)nc1-c1ccc(Cl)cc1)NCc1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H19ClF4N4O2/c28-19-7-5-17(6-8-19)25-23(38-26(35-25)36-15-34-21-3-1-2-4-22(21)36)9-10-24(37)33-14-16-11-18(27(30,31)32)13-20(29)12-16/h1-8,11-13,15H,9-10,14H2,(H,33,37)
InChIKeyHHPZGZNOWQISGP-UHFFFAOYSA-N
MW542.92 g/mol
LogP6.74
Rot. Bonds7

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

3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]propanamide (PubChem CID 21088506) has the molecular formula C27H19ClF4N4O2 and a molecular weight of 542.92 g/mol. Its IUPAC name is 3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]propanamide
PubChem CID21088506
Molecular FormulaC27H19ClF4N4O2
Molecular Weight542.92 g/mol
Exact Mass542.11
IUPAC Name3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]propanamide
SMILESO=C(CCc1oc(-n2cnc3ccccc32)nc1-c1ccc(Cl)cc1)NCc1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H19ClF4N4O2/c28-19-7-5-17(6-8-19)25-23(38-26(35-25)36-15-34-21-3-1-2-4-22(21)36)9-10-24(37)33-14-16-11-18(27(30,31)32)13-20(29)12-16/h1-8,11-13,15H,9-10,14H2,(H,33,37)
InChIKeyHHPZGZNOWQISGP-UHFFFAOYSA-N
XLogP6.74
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.92
LogP ≤ 56.74
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-fluoro-5-(trifluoromethyl)phenyl]methyl]propanamide?
The IUPAC name of 3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]propanamide (CID 21088506) is 3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]propanamide.
What is the SMILES notation for 3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]propanamide?
The canonical SMILES for 3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]propanamide is O=C(CCc1oc(-n2cnc3ccccc32)nc1-c1ccc(Cl)cc1)NCc1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]propanamide?
The InChIKey is HHPZGZNOWQISGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClF4N4O2/c28-19-7-5-17(6-8-19)25-23(38-26(35-25)36-15-34-21-3-1-2-4-22(21)36)9-10-24(37)33-14-16-11-18(27(30,31)32)13-20(29)12-16/h1-8,11-13,15H,9-10,14H2,(H,33,37).
What are the key properties of 3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]propanamide?
3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]propanamide has a molecular weight of 542.92 g/mol, XLogP of 6.74, 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-fluoro-5-(trifluoromethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 21088506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).