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

C20H17F6NO3 — CID 87687457

IUPAC[(5S)-3,5-bis[3-(trifluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol
SMILESOCC12COC(c3cccc(C(F)(F)F)c3)N1[C@H](c1cccc(C(F)(F)F)c1)OC2
InChIInChI=1S/C20H17F6NO3/c21-19(22,23)14-5-1-3-12(7-14)16-27-17(30-11-18(27,9-28)10-29-16)13-4-2-6-15(8-13)20(24,25)26/h1-8,16-17,28H,9-11H2/t16-,17?,18?/m0/s1
InChIKeyOWLLSOPRKHFPFT-AOCRQIFASA-N
MW433.35 g/mol
LogP4.52
Rot. Bonds3

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

[(5S)-3,5-bis[3-(trifluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol (PubChem CID 87687457) has the molecular formula C20H17F6NO3 and a molecular weight of 433.35 g/mol. Its IUPAC name is [(5S)-3,5-bis[3-(trifluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol.

Molecular Properties

Compound Name[(5S)-3,5-bis[3-(trifluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol
PubChem CID87687457
Molecular FormulaC20H17F6NO3
Molecular Weight433.35 g/mol
Exact Mass433.11
IUPAC Name[(5S)-3,5-bis[3-(trifluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol
SMILESOCC12COC(c3cccc(C(F)(F)F)c3)N1[C@H](c1cccc(C(F)(F)F)c1)OC2
InChIInChI=1S/C20H17F6NO3/c21-19(22,23)14-5-1-3-12(7-14)16-27-17(30-11-18(27,9-28)10-29-16)13-4-2-6-15(8-13)20(24,25)26/h1-8,16-17,28H,9-11H2/t16-,17?,18?/m0/s1
InChIKeyOWLLSOPRKHFPFT-AOCRQIFASA-N
XLogP4.52
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.35
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3,5-bis(3-fluorophenyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol
CID 68626259
[(3R,5S)-3,5-bis(3-methylphenyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol
CID 16722290
[(3R,5S)-3,5-bis[4-(trifluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanethiol
CID 53386966
[(2S,3S)-3-[3-(trifluoromethyl)phenyl]oxiran-2-yl]methanol
CID 22840453
S-[[(3R,5S)-3,5-bis[4-(trifluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methyl] ethanethioate
CID 53387286
1-cyclopropyl-3-(trifluoromethyl)benzene
CID 12509713
1-methyl-4-[3-(trifluoromethyl)phenyl]piperidine
CID 18722963
phenyl-[3-(trifluoromethyl)phenyl]iodanium bromide
CID 171372621
[(1R,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanamine
CID 94557656
[(1S,2R)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanamine
CID 94557654
2-[2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]acetic acid
CID 138056859
3-[[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid
CID 166288064

Frequently Asked Questions

What is the IUPAC name of [(5S)-3,5-bis[3-(trifluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol?
The IUPAC name of [(5S)-3,5-bis[3-(trifluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol (CID 87687457) is [(5S)-3,5-bis[3-(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 [(5S)-3,5-bis[3-(trifluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol?
The canonical SMILES for [(5S)-3,5-bis[3-(trifluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol is OCC12COC(c3cccc(C(F)(F)F)c3)N1[C@H](c1cccc(C(F)(F)F)c1)OC2.
What is the InChIKey of [(5S)-3,5-bis[3-(trifluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol?
The InChIKey is OWLLSOPRKHFPFT-AOCRQIFASA-N. The full InChI is InChI=1S/C20H17F6NO3/c21-19(22,23)14-5-1-3-12(7-14)16-27-17(30-11-18(27,9-28)10-29-16)13-4-2-6-15(8-13)20(24,25)26/h1-8,16-17,28H,9-11H2/t16-,17?,18?/m0/s1.
What are the key properties of [(5S)-3,5-bis[3-(trifluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol?
[(5S)-3,5-bis[3-(trifluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol has a molecular weight of 433.35 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-3,5-bis[3-(trifluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol is sourced from PubChem (CID 87687457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).