6-(phenoxymethyl)-4-pyrrolidin-1-yl-3-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-oxazine

C22H23F3N2O2 — CID 142638062

IUPAC6-(phenoxymethyl)-4-pyrrolidin-1-yl-3-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-oxazine
SMILESFC(F)(F)c1ccc(C2=NOC(COc3ccccc3)CC2N2CCCC2)cc1
InChIInChI=1S/C22H23F3N2O2/c23-22(24,25)17-10-8-16(9-11-17)21-20(27-12-4-5-13-27)14-19(29-26-21)15-28-18-6-2-1-3-7-18/h1-3,6-11,19-20H,4-5,12-15H2
InChIKeyHJYZVFDLTCDMAW-UHFFFAOYSA-N
MW404.43 g/mol
LogP4.74
Rot. Bonds5

About 6-(phenoxymethyl)-4-pyrrolidin-1-yl-3-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-oxazine

6-(phenoxymethyl)-4-pyrrolidin-1-yl-3-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-oxazine (PubChem CID 142638062) has the molecular formula C22H23F3N2O2 and a molecular weight of 404.43 g/mol. Its IUPAC name is 6-(phenoxymethyl)-4-pyrrolidin-1-yl-3-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-oxazine.

Molecular Properties

Compound Name6-(phenoxymethyl)-4-pyrrolidin-1-yl-3-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-oxazine
PubChem CID142638062
Molecular FormulaC22H23F3N2O2
Molecular Weight404.43 g/mol
Exact Mass404.17
IUPAC Name6-(phenoxymethyl)-4-pyrrolidin-1-yl-3-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-oxazine
SMILESFC(F)(F)c1ccc(C2=NOC(COc3ccccc3)CC2N2CCCC2)cc1
InChIInChI=1S/C22H23F3N2O2/c23-22(24,25)17-10-8-16(9-11-17)21-20(27-12-4-5-13-27)14-19(29-26-21)15-28-18-6-2-1-3-7-18/h1-3,6-11,19-20H,4-5,12-15H2
InChIKeyHJYZVFDLTCDMAW-UHFFFAOYSA-N
XLogP4.74
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(phenoxymethyl)-4-pyrrolidin-1-yl-3-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-oxazine?
The IUPAC name of 6-(phenoxymethyl)-4-pyrrolidin-1-yl-3-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-oxazine (CID 142638062) is 6-(phenoxymethyl)-4-pyrrolidin-1-yl-3-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-oxazine.
What is the SMILES notation for 6-(phenoxymethyl)-4-pyrrolidin-1-yl-3-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-oxazine?
The canonical SMILES for 6-(phenoxymethyl)-4-pyrrolidin-1-yl-3-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-oxazine is FC(F)(F)c1ccc(C2=NOC(COc3ccccc3)CC2N2CCCC2)cc1.
What is the InChIKey of 6-(phenoxymethyl)-4-pyrrolidin-1-yl-3-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-oxazine?
The InChIKey is HJYZVFDLTCDMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O2/c23-22(24,25)17-10-8-16(9-11-17)21-20(27-12-4-5-13-27)14-19(29-26-21)15-28-18-6-2-1-3-7-18/h1-3,6-11,19-20H,4-5,12-15H2.
What are the key properties of 6-(phenoxymethyl)-4-pyrrolidin-1-yl-3-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-oxazine?
6-(phenoxymethyl)-4-pyrrolidin-1-yl-3-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-oxazine has a molecular weight of 404.43 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(phenoxymethyl)-4-pyrrolidin-1-yl-3-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-oxazine is sourced from PubChem (CID 142638062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).