(1R)-2,2-dimethyl-1-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propan-1-ol;(1S)-2,2-dimethyl-1-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propan-1-ol

C30H34F6N4O4 — CID 159221377

IUPAC(1R)-2,2-dimethyl-1-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propan-1-ol;(1S)-2,2-dimethyl-1-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propan-1-ol
SMILESCc1cc(-c2nnc([C@@H](O)C(C)(C)C)o2)cc(C(F)(F)F)c1.Cc1cc(-c2nnc([C@H](O)C(C)(C)C)o2)cc(C(F)(F)F)c1
InChIInChI=1S/2C15H17F3N2O2/c2*1-8-5-9(7-10(6-8)15(16,17)18)12-19-20-13(22-12)11(21)14(2,3)4/h2*5-7,11,21H,1-4H3/t2*11-/m10/s1
InChIKeyKRSRDFZJHALHAX-FGYXOPSTSA-N
MW628.61 g/mol
LogP8.29
Rot. Bonds4

About (1R)-2,2-dimethyl-1-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propan-1-ol;(1S)-2,2-dimethyl-1-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propan-1-ol

(1R)-2,2-dimethyl-1-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propan-1-ol;(1S)-2,2-dimethyl-1-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propan-1-ol (PubChem CID 159221377) has the molecular formula C30H34F6N4O4 and a molecular weight of 628.61 g/mol. Its IUPAC name is (1R)-2,2-dimethyl-1-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propan-1-ol;(1S)-2,2-dimethyl-1-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propan-1-ol.

Molecular Properties

Compound Name(1R)-2,2-dimethyl-1-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propan-1-ol;(1S)-2,2-dimethyl-1-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propan-1-ol
PubChem CID159221377
Molecular FormulaC30H34F6N4O4
Molecular Weight628.61 g/mol
Exact Mass628.25
IUPAC Name(1R)-2,2-dimethyl-1-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propan-1-ol;(1S)-2,2-dimethyl-1-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propan-1-ol
SMILESCc1cc(-c2nnc([C@@H](O)C(C)(C)C)o2)cc(C(F)(F)F)c1.Cc1cc(-c2nnc([C@H](O)C(C)(C)C)o2)cc(C(F)(F)F)c1
InChIInChI=1S/2C15H17F3N2O2/c2*1-8-5-9(7-10(6-8)15(16,17)18)12-19-20-13(22-12)11(21)14(2,3)4/h2*5-7,11,21H,1-4H3/t2*11-/m10/s1
InChIKeyKRSRDFZJHALHAX-FGYXOPSTSA-N
XLogP8.29
TPSA118.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.61
LogP ≤ 58.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1R)-2,2-dimethyl-1-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propan-1-ol;(1S)-2,2-dimethyl-1-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propan-1-ol with MolForge

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Related Compounds

2-(3,5-dibromophenyl)-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 58961736
4,5-dimethyl-2-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazole
CID 142244739
2-[3,5-bis(trifluoromethyl)phenyl]-5-(2,2-dimethylpropyl)-1,3,4-oxadiazole
CID 87987061
1-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
CID 62858085
5-[3-methyl-5-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one
CID 151625432
1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethanol
CID 66596920
8,17,26-tritert-butyl-29,31,33-trioxa-3,4,12,13,21,22-hexazaheptacyclo[22.3.1.12,5.16,10.111,14.115,19.120,23]tritriaconta-1(28),2,4,6(32),7,9,11,13,15,17,19(30),20,22,24,26-pentadecaene
CID 102320160
1-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine
CID 62163232
1,3-dimethyl-5-(trifluoromethyl)benzene;ethane
CID 143497301
2-(1-bromopropyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 62854380
1-methyl-3-phenyl-5-(trifluoromethyl)benzene
CID 46315073
2-(dichloromethyl)-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 43913057

Frequently Asked Questions

What is the IUPAC name of (1R)-2,2-dimethyl-1-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propan-1-ol;(1S)-2,2-dimethyl-1-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propan-1-ol?
The IUPAC name of (1R)-2,2-dimethyl-1-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propan-1-ol;(1S)-2,2-dimethyl-1-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propan-1-ol (CID 159221377) is (1R)-2,2-dimethyl-1-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propan-1-ol;(1S)-2,2-dimethyl-1-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propan-1-ol.
What is the SMILES notation for (1R)-2,2-dimethyl-1-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propan-1-ol;(1S)-2,2-dimethyl-1-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propan-1-ol?
The canonical SMILES for (1R)-2,2-dimethyl-1-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propan-1-ol;(1S)-2,2-dimethyl-1-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propan-1-ol is Cc1cc(-c2nnc([C@@H](O)C(C)(C)C)o2)cc(C(F)(F)F)c1.Cc1cc(-c2nnc([C@H](O)C(C)(C)C)o2)cc(C(F)(F)F)c1.
What is the InChIKey of (1R)-2,2-dimethyl-1-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propan-1-ol;(1S)-2,2-dimethyl-1-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propan-1-ol?
The InChIKey is KRSRDFZJHALHAX-FGYXOPSTSA-N. The full InChI is InChI=1S/2C15H17F3N2O2/c2*1-8-5-9(7-10(6-8)15(16,17)18)12-19-20-13(22-12)11(21)14(2,3)4/h2*5-7,11,21H,1-4H3/t2*11-/m10/s1.
What are the key properties of (1R)-2,2-dimethyl-1-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propan-1-ol;(1S)-2,2-dimethyl-1-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propan-1-ol?
(1R)-2,2-dimethyl-1-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propan-1-ol;(1S)-2,2-dimethyl-1-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propan-1-ol has a molecular weight of 628.61 g/mol, XLogP of 8.29, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2,2-dimethyl-1-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propan-1-ol;(1S)-2,2-dimethyl-1-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propan-1-ol is sourced from PubChem (CID 159221377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).