[(3S,5R)-3,5-bis[2-(difluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol

C20H19F4NO3 — CID 16722243

IUPAC[(3S,5R)-3,5-bis[2-(difluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol
SMILESOCC12CO[C@H](c3ccccc3C(F)F)N1[C@H](c1ccccc1C(F)F)OC2
InChIInChI=1S/C20H19F4NO3/c21-16(22)12-5-1-3-7-14(12)18-25-19(28-11-20(25,9-26)10-27-18)15-8-4-2-6-13(15)17(23)24/h1-8,16-19,26H,9-11H2/t18-,19+,20?
InChIKeyPIXSJJHLZKGMMV-YOFSQIOKSA-N
MW397.37 g/mol
LogP4.35
Rot. Bonds5

About [(3S,5R)-3,5-bis[2-(difluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol

[(3S,5R)-3,5-bis[2-(difluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol (PubChem CID 16722243) has the molecular formula C20H19F4NO3 and a molecular weight of 397.37 g/mol. Its IUPAC name is [(3S,5R)-3,5-bis[2-(difluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol.

Molecular Properties

Compound Name[(3S,5R)-3,5-bis[2-(difluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol
PubChem CID16722243
Molecular FormulaC20H19F4NO3
Molecular Weight397.37 g/mol
Exact Mass397.13
IUPAC Name[(3S,5R)-3,5-bis[2-(difluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol
SMILESOCC12CO[C@H](c3ccccc3C(F)F)N1[C@H](c1ccccc1C(F)F)OC2
InChIInChI=1S/C20H19F4NO3/c21-16(22)12-5-1-3-7-14(12)18-25-19(28-11-20(25,9-26)10-27-18)15-8-4-2-6-13(15)17(23)24/h1-8,16-19,26H,9-11H2/t18-,19+,20?
InChIKeyPIXSJJHLZKGMMV-YOFSQIOKSA-N
XLogP4.35
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.37
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1H,3H,5H-Oxazolo(3,4-c)oxazole-7a(7H)-methanol, 3,5-diphenyl-
CID 96863
(3,5-Di-p-tolyl-oxazolo[3,4-c]oxazol-7a-yl)-methanol
CID 626288
[(3R,5S)-3,5-bis(4-fluorophenyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol
CID 16722711
[(3R,5R)-3,5-bis(4-fluorophenyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol
CID 44597741
meso-GS 164
CID 9884060
2-[(3R,5S)-3,5-bis[3-(difluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]ethanol
CID 16722226
2-[(3R,5S)-3,5-bis[3-(fluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]ethanol
CID 16722227
[(3R,5S)-3,5-bis(2-fluorophenyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol
CID 16722231
[(5R)-3,5-bis[2-(trifluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol
CID 16722232
2-[(3R,5S)-3,5-bis[2-(fluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]ethanol
CID 16722233
[(3R,5S)-3,5-bis[2-(fluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol
CID 16722244
2-[(3R,5S)-3,5-bis(2-fluorophenyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]ethanol
CID 16722248

Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-3,5-bis[2-(difluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol?
The IUPAC name of [(3S,5R)-3,5-bis[2-(difluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol (CID 16722243) is [(3S,5R)-3,5-bis[2-(difluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol.
What is the SMILES notation for [(3S,5R)-3,5-bis[2-(difluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol?
The canonical SMILES for [(3S,5R)-3,5-bis[2-(difluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol is OCC12CO[C@H](c3ccccc3C(F)F)N1[C@H](c1ccccc1C(F)F)OC2.
What is the InChIKey of [(3S,5R)-3,5-bis[2-(difluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol?
The InChIKey is PIXSJJHLZKGMMV-YOFSQIOKSA-N. The full InChI is InChI=1S/C20H19F4NO3/c21-16(22)12-5-1-3-7-14(12)18-25-19(28-11-20(25,9-26)10-27-18)15-8-4-2-6-13(15)17(23)24/h1-8,16-19,26H,9-11H2/t18-,19+,20?.
What are the key properties of [(3S,5R)-3,5-bis[2-(difluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol?
[(3S,5R)-3,5-bis[2-(difluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol has a molecular weight of 397.37 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-3,5-bis[2-(difluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol is sourced from PubChem (CID 16722243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).