[(3S)-3-methylpyrrolidin-1-yl]-[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanone

C16H17F3N2O2 — CID 90192125

IUPAC[(3S)-3-methylpyrrolidin-1-yl]-[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanone
SMILESC[C@H]1CCN(C(=O)C2CC(c3cccc(C(F)(F)F)c3)=NO2)C1
InChIInChI=1S/C16H17F3N2O2/c1-10-5-6-21(9-10)15(22)14-8-13(20-23-14)11-3-2-4-12(7-11)16(17,18)19/h2-4,7,10,14H,5-6,8-9H2,1H3/t10-,14?/m0/s1
InChIKeyXYSBMCGCQVCZTM-XLLULAGJSA-N
MW326.32 g/mol
LogP3.07
Rot. Bonds2

About [(3S)-3-methylpyrrolidin-1-yl]-[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanone

[(3S)-3-methylpyrrolidin-1-yl]-[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanone (PubChem CID 90192125) has the molecular formula C16H17F3N2O2 and a molecular weight of 326.32 g/mol. Its IUPAC name is [(3S)-3-methylpyrrolidin-1-yl]-[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-methylpyrrolidin-1-yl]-[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanone
PubChem CID90192125
Molecular FormulaC16H17F3N2O2
Molecular Weight326.32 g/mol
Exact Mass326.12
IUPAC Name[(3S)-3-methylpyrrolidin-1-yl]-[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanone
SMILESC[C@H]1CCN(C(=O)C2CC(c3cccc(C(F)(F)F)c3)=NO2)C1
InChIInChI=1S/C16H17F3N2O2/c1-10-5-6-21(9-10)15(22)14-8-13(20-23-14)11-3-2-4-12(7-11)16(17,18)19/h2-4,7,10,14H,5-6,8-9H2,1H3/t10-,14?/m0/s1
InChIKeyXYSBMCGCQVCZTM-XLLULAGJSA-N
XLogP3.07
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(3S)-3-methylpyrrolidin-1-yl]-[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-methylpyrrolidin-1-yl]-[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanone?
The IUPAC name of [(3S)-3-methylpyrrolidin-1-yl]-[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanone (CID 90192125) is [(3S)-3-methylpyrrolidin-1-yl]-[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanone.
What is the SMILES notation for [(3S)-3-methylpyrrolidin-1-yl]-[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanone?
The canonical SMILES for [(3S)-3-methylpyrrolidin-1-yl]-[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanone is C[C@H]1CCN(C(=O)C2CC(c3cccc(C(F)(F)F)c3)=NO2)C1.
What is the InChIKey of [(3S)-3-methylpyrrolidin-1-yl]-[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanone?
The InChIKey is XYSBMCGCQVCZTM-XLLULAGJSA-N. The full InChI is InChI=1S/C16H17F3N2O2/c1-10-5-6-21(9-10)15(22)14-8-13(20-23-14)11-3-2-4-12(7-11)16(17,18)19/h2-4,7,10,14H,5-6,8-9H2,1H3/t10-,14?/m0/s1.
What are the key properties of [(3S)-3-methylpyrrolidin-1-yl]-[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanone?
[(3S)-3-methylpyrrolidin-1-yl]-[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanone has a molecular weight of 326.32 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-methylpyrrolidin-1-yl]-[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanone is sourced from PubChem (CID 90192125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).