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

C21H21F4NO3 — CID 16722226

IUPAC2-[(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
SMILESOCCC12CO[C@H](c3cccc(C(F)F)c3)N1[C@H](c1cccc(C(F)F)c1)OC2
InChIInChI=1S/C21H21F4NO3/c22-17(23)13-3-1-5-15(9-13)19-26-20(16-6-2-4-14(10-16)18(24)25)29-12-21(26,7-8-27)11-28-19/h1-6,9-10,17-20,27H,7-8,11-12H2/t19-,20+,21?
InChIKeyKJFQFWGIAVJVSO-WCRBZPEASA-N
MW411.40 g/mol
LogP4.74
Rot. Bonds6

About 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

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 (PubChem CID 16722226) has the molecular formula C21H21F4NO3 and a molecular weight of 411.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID16722226
Molecular FormulaC21H21F4NO3
Molecular Weight411.40 g/mol
Exact Mass411.15
IUPAC Name2-[(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
SMILESOCCC12CO[C@H](c3cccc(C(F)F)c3)N1[C@H](c1cccc(C(F)F)c1)OC2
InChIInChI=1S/C21H21F4NO3/c22-17(23)13-3-1-5-15(9-13)19-26-20(16-6-2-4-14(10-16)18(24)25)29-12-21(26,7-8-27)11-28-19/h1-6,9-10,17-20,27H,7-8,11-12H2/t19-,20+,21?
InChIKeyKJFQFWGIAVJVSO-WCRBZPEASA-N
XLogP4.74
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.40
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is OCCC12CO[C@H](c3cccc(C(F)F)c3)N1[C@H](c1cccc(C(F)F)c1)OC2.
What is the InChIKey of 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?
The InChIKey is KJFQFWGIAVJVSO-WCRBZPEASA-N. The full InChI is InChI=1S/C21H21F4NO3/c22-17(23)13-3-1-5-15(9-13)19-26-20(16-6-2-4-14(10-16)18(24)25)29-12-21(26,7-8-27)11-28-19/h1-6,9-10,17-20,27H,7-8,11-12H2/t19-,20+,21?.
What are the key properties of 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?
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 has a molecular weight of 411.40 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 16722226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).