N-(4-bromophenyl)-3-(4-propan-2-ylphenyl)-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-4-carboxamide

C26H22BrF3N2O2 — CID 46218215

IUPACN-(4-bromophenyl)-3-(4-propan-2-ylphenyl)-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-4-carboxamide
SMILESCC(C)c1ccc(C2=NOC(c3ccc(C(F)(F)F)cc3)C2C(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C26H22BrF3N2O2/c1-15(2)16-3-5-17(6-4-16)23-22(25(33)31-21-13-11-20(27)12-14-21)24(34-32-23)18-7-9-19(10-8-18)26(28,29)30/h3-15,22,24H,1-2H3,(H,31,33)
InChIKeyJFRQQQHYKOUKJK-UHFFFAOYSA-N
MW531.37 g/mol
LogP7.32
Rot. Bonds5

About N-(4-bromophenyl)-3-(4-propan-2-ylphenyl)-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-4-carboxamide

N-(4-bromophenyl)-3-(4-propan-2-ylphenyl)-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-4-carboxamide (PubChem CID 46218215) has the molecular formula C26H22BrF3N2O2 and a molecular weight of 531.37 g/mol. Its IUPAC name is N-(4-bromophenyl)-3-(4-propan-2-ylphenyl)-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-3-(4-propan-2-ylphenyl)-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-4-carboxamide
PubChem CID46218215
Molecular FormulaC26H22BrF3N2O2
Molecular Weight531.37 g/mol
Exact Mass530.08
IUPAC NameN-(4-bromophenyl)-3-(4-propan-2-ylphenyl)-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-4-carboxamide
SMILESCC(C)c1ccc(C2=NOC(c3ccc(C(F)(F)F)cc3)C2C(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C26H22BrF3N2O2/c1-15(2)16-3-5-17(6-4-16)23-22(25(33)31-21-13-11-20(27)12-14-21)24(34-32-23)18-7-9-19(10-8-18)26(28,29)30/h3-15,22,24H,1-2H3,(H,31,33)
InChIKeyJFRQQQHYKOUKJK-UHFFFAOYSA-N
XLogP7.32
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.37
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
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CID 139218990
N-(4-propan-2-ylphenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carboxamide
CID 3300468
1-[(4-bromophenyl)methyl]-3-(4-propan-2-ylphenyl)urea
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5-oxo-1-(4-propan-2-ylphenyl)-N-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 113186713
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CID 28639338
1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-propan-2-ylphenyl)piperidine-4-carboxamide
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(4R)-N-(4-bromophenyl)-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
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1,1-dimethyl-3-(4-propan-2-ylphenyl)urea;1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea
CID 159194263
2-(4-bromophenyl)sulfanyl-N-(4-propan-2-ylphenyl)acetamide
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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-3-(4-propan-2-ylphenyl)-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-4-carboxamide?
The IUPAC name of N-(4-bromophenyl)-3-(4-propan-2-ylphenyl)-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-4-carboxamide (CID 46218215) is N-(4-bromophenyl)-3-(4-propan-2-ylphenyl)-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-3-(4-propan-2-ylphenyl)-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-3-(4-propan-2-ylphenyl)-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-4-carboxamide is CC(C)c1ccc(C2=NOC(c3ccc(C(F)(F)F)cc3)C2C(=O)Nc2ccc(Br)cc2)cc1.
What is the InChIKey of N-(4-bromophenyl)-3-(4-propan-2-ylphenyl)-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-4-carboxamide?
The InChIKey is JFRQQQHYKOUKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrF3N2O2/c1-15(2)16-3-5-17(6-4-16)23-22(25(33)31-21-13-11-20(27)12-14-21)24(34-32-23)18-7-9-19(10-8-18)26(28,29)30/h3-15,22,24H,1-2H3,(H,31,33).
What are the key properties of N-(4-bromophenyl)-3-(4-propan-2-ylphenyl)-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-4-carboxamide?
N-(4-bromophenyl)-3-(4-propan-2-ylphenyl)-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-4-carboxamide has a molecular weight of 531.37 g/mol, XLogP of 7.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-3-(4-propan-2-ylphenyl)-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 46218215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).