[(3S,5S,7aR)-5-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol

C19H17F4NO3 — CID 70902479

IUPAC[(3S,5S,7aR)-5-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol
SMILESOC[C@@]12CO[C@@H](c3ccc(F)cc3)N1[C@H](c1ccc(C(F)(F)F)cc1)OC2
InChIInChI=1S/C19H17F4NO3/c20-15-7-3-13(4-8-15)17-24-16(26-10-18(24,9-25)11-27-17)12-1-5-14(6-2-12)19(21,22)23/h1-8,16-17,25H,9-11H2/t16-,17-,18+/m0/s1
InChIKeyXCCOUOGKOQIHBP-OKZBNKHCSA-N
MW383.34 g/mol
LogP3.64
Rot. Bonds3

About [(3S,5S,7aR)-5-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol

[(3S,5S,7aR)-5-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol (PubChem CID 70902479) has the molecular formula C19H17F4NO3 and a molecular weight of 383.34 g/mol. Its IUPAC name is [(3S,5S,7aR)-5-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol.

Molecular Properties

Compound Name[(3S,5S,7aR)-5-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol
PubChem CID70902479
Molecular FormulaC19H17F4NO3
Molecular Weight383.34 g/mol
Exact Mass383.11
IUPAC Name[(3S,5S,7aR)-5-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol
SMILESOC[C@@]12CO[C@@H](c3ccc(F)cc3)N1[C@H](c1ccc(C(F)(F)F)cc1)OC2
InChIInChI=1S/C19H17F4NO3/c20-15-7-3-13(4-8-15)17-24-16(26-10-18(24,9-25)11-27-17)12-1-5-14(6-2-12)19(21,22)23/h1-8,16-17,25H,9-11H2/t16-,17-,18+/m0/s1
InChIKeyXCCOUOGKOQIHBP-OKZBNKHCSA-N
XLogP3.64
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.34
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3S,5S,7aR)-5-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,5S,7aR)-5-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol?
The IUPAC name of [(3S,5S,7aR)-5-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol (CID 70902479) is [(3S,5S,7aR)-5-(4-fluorophenyl)-3-[4-(trifluoromethyl)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,5S,7aR)-5-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol?
The canonical SMILES for [(3S,5S,7aR)-5-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol is OC[C@@]12CO[C@@H](c3ccc(F)cc3)N1[C@H](c1ccc(C(F)(F)F)cc1)OC2.
What is the InChIKey of [(3S,5S,7aR)-5-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol?
The InChIKey is XCCOUOGKOQIHBP-OKZBNKHCSA-N. The full InChI is InChI=1S/C19H17F4NO3/c20-15-7-3-13(4-8-15)17-24-16(26-10-18(24,9-25)11-27-17)12-1-5-14(6-2-12)19(21,22)23/h1-8,16-17,25H,9-11H2/t16-,17-,18+/m0/s1.
What are the key properties of [(3S,5S,7aR)-5-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol?
[(3S,5S,7aR)-5-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol has a molecular weight of 383.34 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S,7aR)-5-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol is sourced from PubChem (CID 70902479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).