2-phenyl-5-[4-(pyridine-4-carbonylamino)phenyl]-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide

C30H21F3N4O3 — CID 70166957

IUPAC2-phenyl-5-[4-(pyridine-4-carbonylamino)phenyl]-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide
SMILESO=C(Nc1ccc(-c2oc(-c3ccccc3)nc2C(=O)NCc2ccccc2C(F)(F)F)cc1)c1ccncc1
InChIInChI=1S/C30H21F3N4O3/c31-30(32,33)24-9-5-4-8-22(24)18-35-28(39)25-26(40-29(37-25)21-6-2-1-3-7-21)19-10-12-23(13-11-19)36-27(38)20-14-16-34-17-15-20/h1-17H,18H2,(H,35,39)(H,36,38)
InChIKeyIEXJCWBBHXEELC-UHFFFAOYSA-N
MW542.52 g/mol
LogP6.60
Rot. Bonds7

About 2-phenyl-5-[4-(pyridine-4-carbonylamino)phenyl]-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide

2-phenyl-5-[4-(pyridine-4-carbonylamino)phenyl]-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide (PubChem CID 70166957) has the molecular formula C30H21F3N4O3 and a molecular weight of 542.52 g/mol. Its IUPAC name is 2-phenyl-5-[4-(pyridine-4-carbonylamino)phenyl]-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-phenyl-5-[4-(pyridine-4-carbonylamino)phenyl]-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide
PubChem CID70166957
Molecular FormulaC30H21F3N4O3
Molecular Weight542.52 g/mol
Exact Mass542.16
IUPAC Name2-phenyl-5-[4-(pyridine-4-carbonylamino)phenyl]-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide
SMILESO=C(Nc1ccc(-c2oc(-c3ccccc3)nc2C(=O)NCc2ccccc2C(F)(F)F)cc1)c1ccncc1
InChIInChI=1S/C30H21F3N4O3/c31-30(32,33)24-9-5-4-8-22(24)18-35-28(39)25-26(40-29(37-25)21-6-2-1-3-7-21)19-10-12-23(13-11-19)36-27(38)20-14-16-34-17-15-20/h1-17H,18H2,(H,35,39)(H,36,38)
InChIKeyIEXJCWBBHXEELC-UHFFFAOYSA-N
XLogP6.60
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.52
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-[4-(pyridine-4-carbonylamino)phenyl]-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-phenyl-5-[4-(pyridine-4-carbonylamino)phenyl]-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide (CID 70166957) is 2-phenyl-5-[4-(pyridine-4-carbonylamino)phenyl]-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-phenyl-5-[4-(pyridine-4-carbonylamino)phenyl]-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-phenyl-5-[4-(pyridine-4-carbonylamino)phenyl]-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide is O=C(Nc1ccc(-c2oc(-c3ccccc3)nc2C(=O)NCc2ccccc2C(F)(F)F)cc1)c1ccncc1.
What is the InChIKey of 2-phenyl-5-[4-(pyridine-4-carbonylamino)phenyl]-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide?
The InChIKey is IEXJCWBBHXEELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21F3N4O3/c31-30(32,33)24-9-5-4-8-22(24)18-35-28(39)25-26(40-29(37-25)21-6-2-1-3-7-21)19-10-12-23(13-11-19)36-27(38)20-14-16-34-17-15-20/h1-17H,18H2,(H,35,39)(H,36,38).
What are the key properties of 2-phenyl-5-[4-(pyridine-4-carbonylamino)phenyl]-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide?
2-phenyl-5-[4-(pyridine-4-carbonylamino)phenyl]-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 542.52 g/mol, XLogP of 6.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-[4-(pyridine-4-carbonylamino)phenyl]-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 70166957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).