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

C22H19F3N2O — CID 20853031

IUPAC4-benzyl-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole
SMILESFC(F)(F)c1cccc(Cn2cccc2C2=NC(Cc3ccccc3)CO2)c1
InChIInChI=1S/C22H19F3N2O/c23-22(24,25)18-9-4-8-17(12-18)14-27-11-5-10-20(27)21-26-19(15-28-21)13-16-6-2-1-3-7-16/h1-12,19H,13-15H2
InChIKeyJDNZYNLXKKDPHC-UHFFFAOYSA-N
MW384.40 g/mol
LogP4.94
Rot. Bonds5

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

4-benzyl-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole (PubChem CID 20853031) has the molecular formula C22H19F3N2O and a molecular weight of 384.40 g/mol. Its IUPAC name is 4-benzyl-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name4-benzyl-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole
PubChem CID20853031
Molecular FormulaC22H19F3N2O
Molecular Weight384.40 g/mol
Exact Mass384.14
IUPAC Name4-benzyl-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole
SMILESFC(F)(F)c1cccc(Cn2cccc2C2=NC(Cc3ccccc3)CO2)c1
InChIInChI=1S/C22H19F3N2O/c23-22(24,25)18-9-4-8-17(12-18)14-27-11-5-10-20(27)21-26-19(15-28-21)13-16-6-2-1-3-7-16/h1-12,19H,13-15H2
InChIKeyJDNZYNLXKKDPHC-UHFFFAOYSA-N
XLogP4.94
TPSA26.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-4-benzyl-2-[4-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,3-oxazole
CID 154729680
[4-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazol-2-yl]methanamine
CID 115062079
2-[1-[(3-methylphenyl)methyl]pyrrol-2-yl]-4-[(2-methylphenyl)methylsulfanylmethyl]-4,5-dihydro-1,3-oxazole
CID 20853057
2-[1-[(3-methylphenyl)methyl]pyrrol-2-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 20852986
(4S)-4-benzyl-2-(5-tert-butyl-1H-pyrazol-3-yl)-4,5-dihydro-1,3-oxazole
CID 100967036
(4S)-4-benzyl-2-[6-[6-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-2-pyridinyl]-4,5-dihydro-1,3-oxazole
CID 146013653
4-benzyl-2-(2-iodylphenyl)-4,5-dihydro-1,3-oxazole
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1-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]ethanol
CID 79107382
4-[(4-fluorophenyl)methylsulfanylmethyl]-2-[1-[(4-methylsulfanylphenyl)methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole
CID 20853078
2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline
CID 11049225
4-butyl-2-[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole
CID 20853015
(4R)-4-benzyl-2-[6-[(4R)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]dibenzofuran-4-yl]-4,5-dihydro-1,3-oxazole
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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of 4-benzyl-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole (CID 20853031) is 4-benzyl-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 4-benzyl-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 4-benzyl-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole is FC(F)(F)c1cccc(Cn2cccc2C2=NC(Cc3ccccc3)CO2)c1.
What is the InChIKey of 4-benzyl-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole?
The InChIKey is JDNZYNLXKKDPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O/c23-22(24,25)18-9-4-8-17(12-18)14-27-11-5-10-20(27)21-26-19(15-28-21)13-16-6-2-1-3-7-16/h1-12,19H,13-15H2.
What are the key properties of 4-benzyl-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole?
4-benzyl-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole has a molecular weight of 384.40 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 20853031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).