[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone

C15H17F3N2O3 — CID 172896627

IUPAC[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)nc1)N1CCO[C@H]2C[C@H](CO)C[C@@H]21
InChIInChI=1S/C15H17F3N2O3/c16-15(17,18)13-2-1-10(7-19-13)14(22)20-3-4-23-12-6-9(8-21)5-11(12)20/h1-2,7,9,11-12,21H,3-6,8H2/t9-,11+,12+/m1/s1
InChIKeyJSBMBFICRQEYAF-USWWRNFRSA-N
MW330.31 g/mol
LogP1.71
Rot. Bonds2

About [(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone

[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 172896627) has the molecular formula C15H17F3N2O3 and a molecular weight of 330.31 g/mol. Its IUPAC name is [(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID172896627
Molecular FormulaC15H17F3N2O3
Molecular Weight330.31 g/mol
Exact Mass330.12
IUPAC Name[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)nc1)N1CCO[C@H]2C[C@H](CO)C[C@@H]21
InChIInChI=1S/C15H17F3N2O3/c16-15(17,18)13-2-1-10(7-19-13)14(22)20-3-4-23-12-6-9(8-21)5-11(12)20/h1-2,7,9,11-12,21H,3-6,8H2/t9-,11+,12+/m1/s1
InChIKeyJSBMBFICRQEYAF-USWWRNFRSA-N
XLogP1.71
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone with MolForge

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Related Compounds

[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[4-(1,3-oxazol-5-yl)phenyl]methanone
CID 172896495
[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1,3-benzothiazol-6-yl)methanone
CID 172896544
1-[4-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]phenyl]pyrrolidin-2-one
CID 154567800
[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone
CID 154569432
1-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
CID 154567204
formic acid;methyl 5-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]pyridine-3-carboxylate
CID 154923169
[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 128988229
3-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 154570242
[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 128965499
[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone
CID 154563965
[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)methanone
CID 154569056
[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-methyl-4-phenyl-3-pyridinyl)methanone
CID 154564374

Frequently Asked Questions

What is the IUPAC name of [(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The IUPAC name of [(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone (CID 172896627) is [(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone.
What is the SMILES notation for [(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The canonical SMILES for [(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone is O=C(c1ccc(C(F)(F)F)nc1)N1CCO[C@H]2C[C@H](CO)C[C@@H]21.
What is the InChIKey of [(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is JSBMBFICRQEYAF-USWWRNFRSA-N. The full InChI is InChI=1S/C15H17F3N2O3/c16-15(17,18)13-2-1-10(7-19-13)14(22)20-3-4-23-12-6-9(8-21)5-11(12)20/h1-2,7,9,11-12,21H,3-6,8H2/t9-,11+,12+/m1/s1.
What are the key properties of [(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 330.31 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 172896627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).