4-phenyl-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole

C21H17F3N2O — CID 20853032

IUPAC4-phenyl-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole
SMILESFC(F)(F)c1cccc(Cn2cccc2C2=NC(c3ccccc3)CO2)c1
InChIInChI=1S/C21H17F3N2O/c22-21(23,24)17-9-4-6-15(12-17)13-26-11-5-10-19(26)20-25-18(14-27-20)16-7-2-1-3-8-16/h1-12,18H,13-14H2
InChIKeyFKLXKBCDFWBCLT-UHFFFAOYSA-N
MW370.37 g/mol
LogP5.07
Rot. Bonds4

About 4-phenyl-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole

4-phenyl-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole (PubChem CID 20853032) has the molecular formula C21H17F3N2O and a molecular weight of 370.37 g/mol. Its IUPAC name is 4-phenyl-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name4-phenyl-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole
PubChem CID20853032
Molecular FormulaC21H17F3N2O
Molecular Weight370.37 g/mol
Exact Mass370.13
IUPAC Name4-phenyl-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole
SMILESFC(F)(F)c1cccc(Cn2cccc2C2=NC(c3ccccc3)CO2)c1
InChIInChI=1S/C21H17F3N2O/c22-21(23,24)17-9-4-6-15(12-17)13-26-11-5-10-19(26)20-25-18(14-27-20)16-7-2-1-3-8-16/h1-12,18H,13-14H2
InChIKeyFKLXKBCDFWBCLT-UHFFFAOYSA-N
XLogP5.07
TPSA26.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.37
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of 4-phenyl-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole (CID 20853032) is 4-phenyl-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 4-phenyl-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 4-phenyl-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole is FC(F)(F)c1cccc(Cn2cccc2C2=NC(c3ccccc3)CO2)c1.
What is the InChIKey of 4-phenyl-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole?
The InChIKey is FKLXKBCDFWBCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O/c22-21(23,24)17-9-4-6-15(12-17)13-26-11-5-10-19(26)20-25-18(14-27-20)16-7-2-1-3-8-16/h1-12,18H,13-14H2.
What are the key properties of 4-phenyl-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole?
4-phenyl-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole has a molecular weight of 370.37 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 20853032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).