[2-hydroxy-4-(trifluoromethyl)phenyl]-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone

C18H21F3N4O3 — CID 86782462

IUPAC[2-hydroxy-4-(trifluoromethyl)phenyl]-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
SMILESCC(C)c1noc(CN2CCN(C(=O)c3ccc(C(F)(F)F)cc3O)CC2)n1
InChIInChI=1S/C18H21F3N4O3/c1-11(2)16-22-15(28-23-16)10-24-5-7-25(8-6-24)17(27)13-4-3-12(9-14(13)26)18(19,20)21/h3-4,9,11,26H,5-8,10H2,1-2H3
InChIKeyYMLMZTMHIXVNOJ-UHFFFAOYSA-N
MW398.39 g/mol
LogP2.88
Rot. Bonds4

About [2-hydroxy-4-(trifluoromethyl)phenyl]-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone

[2-hydroxy-4-(trifluoromethyl)phenyl]-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone (PubChem CID 86782462) has the molecular formula C18H21F3N4O3 and a molecular weight of 398.39 g/mol. Its IUPAC name is [2-hydroxy-4-(trifluoromethyl)phenyl]-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-hydroxy-4-(trifluoromethyl)phenyl]-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
PubChem CID86782462
Molecular FormulaC18H21F3N4O3
Molecular Weight398.39 g/mol
Exact Mass398.16
IUPAC Name[2-hydroxy-4-(trifluoromethyl)phenyl]-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
SMILESCC(C)c1noc(CN2CCN(C(=O)c3ccc(C(F)(F)F)cc3O)CC2)n1
InChIInChI=1S/C18H21F3N4O3/c1-11(2)16-22-15(28-23-16)10-24-5-7-25(8-6-24)17(27)13-4-3-12(9-14(13)26)18(19,20)21/h3-4,9,11,26H,5-8,10H2,1-2H3
InChIKeyYMLMZTMHIXVNOJ-UHFFFAOYSA-N
XLogP2.88
TPSA82.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1,5-dimethylpyrrol-2-yl)-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 56821294
2-methyl-6-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one
CID 56799883
[4-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 86993489
N-methyl-N-phenyl-2-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]acetamide
CID 43065538
tert-butyl 4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepane-1-carboxylate
CID 171130204
(5-phenyl-1,2-oxazol-3-yl)-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 134042390
[2-hydroxy-4-(trifluoromethyl)phenyl]-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 56653091
[4-(2-hydroxy-4-methylbenzoyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 38583412
3-[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]propanoic acid
CID 62215670
N-phenyl-3-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propanamide
CID 30891217
(3-fluorophenyl)-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 34823029
5-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 47020393

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-4-(trifluoromethyl)phenyl]-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [2-hydroxy-4-(trifluoromethyl)phenyl]-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone (CID 86782462) is [2-hydroxy-4-(trifluoromethyl)phenyl]-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [2-hydroxy-4-(trifluoromethyl)phenyl]-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [2-hydroxy-4-(trifluoromethyl)phenyl]-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone is CC(C)c1noc(CN2CCN(C(=O)c3ccc(C(F)(F)F)cc3O)CC2)n1.
What is the InChIKey of [2-hydroxy-4-(trifluoromethyl)phenyl]-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone?
The InChIKey is YMLMZTMHIXVNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O3/c1-11(2)16-22-15(28-23-16)10-24-5-7-25(8-6-24)17(27)13-4-3-12(9-14(13)26)18(19,20)21/h3-4,9,11,26H,5-8,10H2,1-2H3.
What are the key properties of [2-hydroxy-4-(trifluoromethyl)phenyl]-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone?
[2-hydroxy-4-(trifluoromethyl)phenyl]-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 398.39 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-4-(trifluoromethyl)phenyl]-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 86782462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).