N-[4-(pyridin-4-ylmethyl)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide

C23H16F3N3O2 — CID 84553376

IUPACN-[4-(pyridin-4-ylmethyl)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
SMILESO=C(Nc1ccc(Cc2ccncc2)cc1)c1coc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C23H16F3N3O2/c24-23(25,26)18-5-3-17(4-6-18)22-29-20(14-31-22)21(30)28-19-7-1-15(2-8-19)13-16-9-11-27-12-10-16/h1-12,14H,13H2,(H,28,30)
InChIKeyCBADMANJRJQWFX-UHFFFAOYSA-N
MW423.39 g/mol
LogP5.60
Rot. Bonds5

About N-[4-(pyridin-4-ylmethyl)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide

N-[4-(pyridin-4-ylmethyl)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide (PubChem CID 84553376) has the molecular formula C23H16F3N3O2 and a molecular weight of 423.39 g/mol. Its IUPAC name is N-[4-(pyridin-4-ylmethyl)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(pyridin-4-ylmethyl)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
PubChem CID84553376
Molecular FormulaC23H16F3N3O2
Molecular Weight423.39 g/mol
Exact Mass423.12
IUPAC NameN-[4-(pyridin-4-ylmethyl)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
SMILESO=C(Nc1ccc(Cc2ccncc2)cc1)c1coc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C23H16F3N3O2/c24-23(25,26)18-5-3-17(4-6-18)22-29-20(14-31-22)21(30)28-19-7-1-15(2-8-19)13-16-9-11-27-12-10-16/h1-12,14H,13H2,(H,28,30)
InChIKeyCBADMANJRJQWFX-UHFFFAOYSA-N
XLogP5.60
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.39
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,5-dichlorophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
CID 84553281
N-(4-bromo-3-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
CID 84553453
N-(5-bromo-2-pyridinyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
CID 84553465
N-(2-propan-2-ylphenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
CID 84553338
N-(2-propan-2-yloxyphenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
CID 84553355
N-cyclododecyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
CID 84557279
1-[4-(pyridin-4-ylmethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 10248635
2-(3,4-dichlorophenyl)-N-(4-ethylphenyl)-1,3-oxazole-4-carboxamide
CID 84552922
2-(4-aminophenyl)-N-(4-chlorophenyl)-1,3-oxazole-4-carboxamide
CID 3857565
2-(2-aminophenyl)-N-[4-[(4-aminophenyl)methyl]phenyl]-1,3-oxazole-4-carboxamide
CID 3859588
2-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
CID 155776669
5-(hydroxymethyl)-N-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 171616756

Frequently Asked Questions

What is the IUPAC name of N-[4-(pyridin-4-ylmethyl)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[4-(pyridin-4-ylmethyl)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide (CID 84553376) is N-[4-(pyridin-4-ylmethyl)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[4-(pyridin-4-ylmethyl)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[4-(pyridin-4-ylmethyl)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide is O=C(Nc1ccc(Cc2ccncc2)cc1)c1coc(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of N-[4-(pyridin-4-ylmethyl)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide?
The InChIKey is CBADMANJRJQWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N3O2/c24-23(25,26)18-5-3-17(4-6-18)22-29-20(14-31-22)21(30)28-19-7-1-15(2-8-19)13-16-9-11-27-12-10-16/h1-12,14H,13H2,(H,28,30).
What are the key properties of N-[4-(pyridin-4-ylmethyl)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide?
N-[4-(pyridin-4-ylmethyl)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide has a molecular weight of 423.39 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(pyridin-4-ylmethyl)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 84553376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).