N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(trifluoromethyl)benzamide

C16H19F3N2O2 — CID 94823026

IUPACN-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(trifluoromethyl)benzamide
SMILESO=C(NC[C@@H]1CN2CCC[C@@H]2CO1)c1ccccc1C(F)(F)F
InChIInChI=1S/C16H19F3N2O2/c17-16(18,19)14-6-2-1-5-13(14)15(22)20-8-12-9-21-7-3-4-11(21)10-23-12/h1-2,5-6,11-12H,3-4,7-10H2,(H,20,22)/t11-,12-/m1/s1
InChIKeyZIUIBLSKAKLRRD-VXGBXAGGSA-N
MW328.33 g/mol
LogP2.30
Rot. Bonds3

About N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(trifluoromethyl)benzamide

N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(trifluoromethyl)benzamide (PubChem CID 94823026) has the molecular formula C16H19F3N2O2 and a molecular weight of 328.33 g/mol. Its IUPAC name is N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(trifluoromethyl)benzamide
PubChem CID94823026
Molecular FormulaC16H19F3N2O2
Molecular Weight328.33 g/mol
Exact Mass328.14
IUPAC NameN-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(trifluoromethyl)benzamide
SMILESO=C(NC[C@@H]1CN2CCC[C@@H]2CO1)c1ccccc1C(F)(F)F
InChIInChI=1S/C16H19F3N2O2/c17-16(18,19)14-6-2-1-5-13(14)15(22)20-8-12-9-21-7-3-4-11(21)10-23-12/h1-2,5-6,11-12H,3-4,7-10H2,(H,20,22)/t11-,12-/m1/s1
InChIKeyZIUIBLSKAKLRRD-VXGBXAGGSA-N
XLogP2.30
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(trifluoromethyl)benzamide with MolForge

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Related Compounds

N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-hydroxybenzamide
CID 78986367
N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-methylbenzamide
CID 94822337
N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-bromobenzamide
CID 98750637
N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2,3-dimethylbenzamide
CID 94820684
N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-ethoxybenzamide
CID 94822684
N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(2-phenylethyl)benzamide
CID 52536724
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-fluoro-4-hydroxybenzamide
CID 104929726
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2,5-dichlorobenzamide
CID 49097669
N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]pyridine-2-carboxamide
CID 94810936
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-fluoro-2-iodobenzamide
CID 60616328
N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-(trifluoromethylsulfanyl)benzamide
CID 94890595
N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-(trifluoromethylsulfanyl)benzamide
CID 52532989

Frequently Asked Questions

What is the IUPAC name of N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(trifluoromethyl)benzamide (CID 94823026) is N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(trifluoromethyl)benzamide is O=C(NC[C@@H]1CN2CCC[C@@H]2CO1)c1ccccc1C(F)(F)F.
What is the InChIKey of N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(trifluoromethyl)benzamide?
The InChIKey is ZIUIBLSKAKLRRD-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H19F3N2O2/c17-16(18,19)14-6-2-1-5-13(14)15(22)20-8-12-9-21-7-3-4-11(21)10-23-12/h1-2,5-6,11-12H,3-4,7-10H2,(H,20,22)/t11-,12-/m1/s1.
What are the key properties of N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(trifluoromethyl)benzamide?
N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(trifluoromethyl)benzamide has a molecular weight of 328.33 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 94823026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).