[(3aR,5R,7aS)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-5-yl]methanone

C15H19F3N2O2S — CID 136586610

IUPAC[(3aR,5R,7aS)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-5-yl]methanone
SMILESO=C(c1cnc(CCC(F)(F)F)s1)N1C[C@H]2CC[C@@H](O)C[C@H]2C1
InChIInChI=1S/C15H19F3N2O2S/c16-15(17,18)4-3-13-19-6-12(23-13)14(22)20-7-9-1-2-11(21)5-10(9)8-20/h6,9-11,21H,1-5,7-8H2/t9-,10+,11-/m1/s1
InChIKeyNXAQKPLANFNTIF-OUAUKWLOSA-N
MW348.39 g/mol
LogP2.87
Rot. Bonds3

About [(3aR,5R,7aS)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-5-yl]methanone

[(3aR,5R,7aS)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-5-yl]methanone (PubChem CID 136586610) has the molecular formula C15H19F3N2O2S and a molecular weight of 348.39 g/mol. Its IUPAC name is [(3aR,5R,7aS)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-5-yl]methanone.

Molecular Properties

Compound Name[(3aR,5R,7aS)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-5-yl]methanone
PubChem CID136586610
Molecular FormulaC15H19F3N2O2S
Molecular Weight348.39 g/mol
Exact Mass348.11
IUPAC Name[(3aR,5R,7aS)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-5-yl]methanone
SMILESO=C(c1cnc(CCC(F)(F)F)s1)N1C[C@H]2CC[C@@H](O)C[C@H]2C1
InChIInChI=1S/C15H19F3N2O2S/c16-15(17,18)4-3-13-19-6-12(23-13)14(22)20-7-9-1-2-11(21)5-10(9)8-20/h6,9-11,21H,1-5,7-8H2/t9-,10+,11-/m1/s1
InChIKeyNXAQKPLANFNTIF-OUAUKWLOSA-N
XLogP2.87
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,7aS)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-5-yl]methanone?
The IUPAC name of [(3aR,5R,7aS)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-5-yl]methanone (CID 136586610) is [(3aR,5R,7aS)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-5-yl]methanone.
What is the SMILES notation for [(3aR,5R,7aS)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-5-yl]methanone?
The canonical SMILES for [(3aR,5R,7aS)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-5-yl]methanone is O=C(c1cnc(CCC(F)(F)F)s1)N1C[C@H]2CC[C@@H](O)C[C@H]2C1.
What is the InChIKey of [(3aR,5R,7aS)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-5-yl]methanone?
The InChIKey is NXAQKPLANFNTIF-OUAUKWLOSA-N. The full InChI is InChI=1S/C15H19F3N2O2S/c16-15(17,18)4-3-13-19-6-12(23-13)14(22)20-7-9-1-2-11(21)5-10(9)8-20/h6,9-11,21H,1-5,7-8H2/t9-,10+,11-/m1/s1.
What are the key properties of [(3aR,5R,7aS)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-5-yl]methanone?
[(3aR,5R,7aS)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-5-yl]methanone has a molecular weight of 348.39 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,7aS)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 136586610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).