3-[(3S,5S,8aS)-3-phenyl-8a-(trifluoromethyl)-2,3,5,6,7,8-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-yl]propan-1-ol

C17H22F3NO2 — CID 11012922

IUPAC3-[(3S,5S,8aS)-3-phenyl-8a-(trifluoromethyl)-2,3,5,6,7,8-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-yl]propan-1-ol
SMILESOCCC[C@@H]1CCC[C@@]2(C(F)(F)F)OC[C@H](c3ccccc3)N12
InChIInChI=1S/C17H22F3NO2/c18-17(19,20)16-10-4-8-14(9-5-11-22)21(16)15(12-23-16)13-6-2-1-3-7-13/h1-3,6-7,14-15,22H,4-5,8-12H2/t14-,15+,16-/m0/s1
InChIKeyPCLLQGRXIJOXRW-XHSDSOJGSA-N
MW329.36 g/mol
LogP3.64
Rot. Bonds4

About 3-[(3S,5S,8aS)-3-phenyl-8a-(trifluoromethyl)-2,3,5,6,7,8-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-yl]propan-1-ol

3-[(3S,5S,8aS)-3-phenyl-8a-(trifluoromethyl)-2,3,5,6,7,8-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-yl]propan-1-ol (PubChem CID 11012922) has the molecular formula C17H22F3NO2 and a molecular weight of 329.36 g/mol. Its IUPAC name is 3-[(3S,5S,8aS)-3-phenyl-8a-(trifluoromethyl)-2,3,5,6,7,8-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-yl]propan-1-ol.

Molecular Properties

Compound Name3-[(3S,5S,8aS)-3-phenyl-8a-(trifluoromethyl)-2,3,5,6,7,8-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-yl]propan-1-ol
PubChem CID11012922
Molecular FormulaC17H22F3NO2
Molecular Weight329.36 g/mol
Exact Mass329.16
IUPAC Name3-[(3S,5S,8aS)-3-phenyl-8a-(trifluoromethyl)-2,3,5,6,7,8-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-yl]propan-1-ol
SMILESOCCC[C@@H]1CCC[C@@]2(C(F)(F)F)OC[C@H](c3ccccc3)N12
InChIInChI=1S/C17H22F3NO2/c18-17(19,20)16-10-4-8-14(9-5-11-22)21(16)15(12-23-16)13-6-2-1-3-7-13/h1-3,6-7,14-15,22H,4-5,8-12H2/t14-,15+,16-/m0/s1
InChIKeyPCLLQGRXIJOXRW-XHSDSOJGSA-N
XLogP3.64
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(3S,5S,8aS)-3-phenyl-8a-(trifluoromethyl)-2,3,5,6,7,8-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-yl]propan-1-ol with MolForge

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Related Compounds

(-)-2-Cyano-6-phenyloxazolopiperidine
CID 2724819
2-Morpholin-4-yl-2-phenylethanol
CID 10899797
(3S,5R,8aS)-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-oxazolo(3,2-a)pyridine-5-carbonitrile
CID 13819722
Hexahydro-3-phenyl-5H-oxazolo(3,2-a)pyridine-5-carbonitrile
CID 435740
(5R,7R,8aS)-5-[4-(trifluoromethyl)phenyl]-3,5,6,7,8,8a-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridin-7-ol
CID 135066610
(3R,5R)-5-methyl-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine
CID 11074832
2-[(3R)-3-(4-fluorophenyl)morpholin-4-yl]ethanol
CID 129349429
(3R,5S,8aR)-3-(4-fluorophenyl)-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile
CID 69072777
(3R,5S,8aR)-3-(3,4,5-trifluorophenyl)-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile
CID 69074065
6-(4-Benzyl-2,3,3-trifluoromorpholin-2-yl)hexan-2-ol
CID 142775666
(3R,8aS)-6-ethyl-7,7-difluoro-3-(3-fluorophenyl)-2,3,5,6,8,8a-hexahydro-1H-indolizin-5-ol
CID 152909301
[(3S,5R)-4-but-3-enyl-5-(3,4,5-trifluorophenyl)morpholin-3-yl]methanol
CID 153872090

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,5S,8aS)-3-phenyl-8a-(trifluoromethyl)-2,3,5,6,7,8-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-yl]propan-1-ol?
The IUPAC name of 3-[(3S,5S,8aS)-3-phenyl-8a-(trifluoromethyl)-2,3,5,6,7,8-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-yl]propan-1-ol (CID 11012922) is 3-[(3S,5S,8aS)-3-phenyl-8a-(trifluoromethyl)-2,3,5,6,7,8-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-yl]propan-1-ol.
What is the SMILES notation for 3-[(3S,5S,8aS)-3-phenyl-8a-(trifluoromethyl)-2,3,5,6,7,8-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-yl]propan-1-ol?
The canonical SMILES for 3-[(3S,5S,8aS)-3-phenyl-8a-(trifluoromethyl)-2,3,5,6,7,8-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-yl]propan-1-ol is OCCC[C@@H]1CCC[C@@]2(C(F)(F)F)OC[C@H](c3ccccc3)N12.
What is the InChIKey of 3-[(3S,5S,8aS)-3-phenyl-8a-(trifluoromethyl)-2,3,5,6,7,8-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-yl]propan-1-ol?
The InChIKey is PCLLQGRXIJOXRW-XHSDSOJGSA-N. The full InChI is InChI=1S/C17H22F3NO2/c18-17(19,20)16-10-4-8-14(9-5-11-22)21(16)15(12-23-16)13-6-2-1-3-7-13/h1-3,6-7,14-15,22H,4-5,8-12H2/t14-,15+,16-/m0/s1.
What are the key properties of 3-[(3S,5S,8aS)-3-phenyl-8a-(trifluoromethyl)-2,3,5,6,7,8-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-yl]propan-1-ol?
3-[(3S,5S,8aS)-3-phenyl-8a-(trifluoromethyl)-2,3,5,6,7,8-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-yl]propan-1-ol has a molecular weight of 329.36 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,5S,8aS)-3-phenyl-8a-(trifluoromethyl)-2,3,5,6,7,8-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-yl]propan-1-ol is sourced from PubChem (CID 11012922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).