[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoate

C15H11F3N4O4 — CID 99805544

IUPAC[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoate
SMILESCc1noc([C@H](C)OC(=O)c2ccc(-c3noc(C(F)(F)F)n3)cc2)n1
InChIInChI=1S/C15H11F3N4O4/c1-7(12-19-8(2)21-25-12)24-13(23)10-5-3-9(4-6-10)11-20-14(26-22-11)15(16,17)18/h3-7H,1-2H3/t7-/m0/s1
InChIKeyVOTCRFQNFHPXBF-ZETCQYMHSA-N
MW368.27 g/mol
LogP3.36
Rot. Bonds4

About [(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoate

[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoate (PubChem CID 99805544) has the molecular formula C15H11F3N4O4 and a molecular weight of 368.27 g/mol. Its IUPAC name is [(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoate.

Molecular Properties

Compound Name[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoate
PubChem CID99805544
Molecular FormulaC15H11F3N4O4
Molecular Weight368.27 g/mol
Exact Mass368.07
IUPAC Name[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoate
SMILESCc1noc([C@H](C)OC(=O)c2ccc(-c3noc(C(F)(F)F)n3)cc2)n1
InChIInChI=1S/C15H11F3N4O4/c1-7(12-19-8(2)21-25-12)24-13(23)10-5-3-9(4-6-10)11-20-14(26-22-11)15(16,17)18/h3-7H,1-2H3/t7-/m0/s1
InChIKeyVOTCRFQNFHPXBF-ZETCQYMHSA-N
XLogP3.36
TPSA104.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.27
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[(1R)-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl] carbamate
CID 142514355
1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 4-(trifluoromethyl)benzoate
CID 55544853
2-methyl-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]propanamide
CID 134367043
N-(2-methylpropylsulfonyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 86812997
1,2-oxazol-5-yl-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
CID 150181087
[(1R)-1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl] acetate
CID 44605912
N-(methyl-oxo-propan-2-yl-λ6-sulfanylidene)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 139370013
N-pentan-2-yl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 138669517
(2R)-3-methyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]butanoic acid
CID 119368977
(3-methyl-4-pyridinyl)-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
CID 139340737
N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 19847727
3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pentane-2,4-dione
CID 137412256

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoate?
The IUPAC name of [(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoate (CID 99805544) is [(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoate.
What is the SMILES notation for [(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoate?
The canonical SMILES for [(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoate is Cc1noc([C@H](C)OC(=O)c2ccc(-c3noc(C(F)(F)F)n3)cc2)n1.
What is the InChIKey of [(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoate?
The InChIKey is VOTCRFQNFHPXBF-ZETCQYMHSA-N. The full InChI is InChI=1S/C15H11F3N4O4/c1-7(12-19-8(2)21-25-12)24-13(23)10-5-3-9(4-6-10)11-20-14(26-22-11)15(16,17)18/h3-7H,1-2H3/t7-/m0/s1.
What are the key properties of [(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoate?
[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoate has a molecular weight of 368.27 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoate is sourced from PubChem (CID 99805544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).