[2-(2-methylpropyl)morpholin-4-yl]-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone

C17H18F3N3O4 — CID 170355003

IUPAC[2-(2-methylpropyl)morpholin-4-yl]-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone
SMILESCC(C)CC1CN(C(=O)c2noc(-c3cc(F)c(F)c(O)c3F)n2)CCO1
InChIInChI=1S/C17H18F3N3O4/c1-8(2)5-9-7-23(3-4-26-9)17(25)15-21-16(27-22-15)10-6-11(18)13(20)14(24)12(10)19/h6,8-9,24H,3-5,7H2,1-2H3
InChIKeyMOIZRMQWRXCIHJ-UHFFFAOYSA-N
MW385.34 g/mol
LogP2.75
Rot. Bonds4

About [2-(2-methylpropyl)morpholin-4-yl]-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone

[2-(2-methylpropyl)morpholin-4-yl]-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone (PubChem CID 170355003) has the molecular formula C17H18F3N3O4 and a molecular weight of 385.34 g/mol. Its IUPAC name is [2-(2-methylpropyl)morpholin-4-yl]-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone.

Molecular Properties

Compound Name[2-(2-methylpropyl)morpholin-4-yl]-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone
PubChem CID170355003
Molecular FormulaC17H18F3N3O4
Molecular Weight385.34 g/mol
Exact Mass385.12
IUPAC Name[2-(2-methylpropyl)morpholin-4-yl]-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone
SMILESCC(C)CC1CN(C(=O)c2noc(-c3cc(F)c(F)c(O)c3F)n2)CCO1
InChIInChI=1S/C17H18F3N3O4/c1-8(2)5-9-7-23(3-4-26-9)17(25)15-21-16(27-22-15)10-6-11(18)13(20)14(24)12(10)19/h6,8-9,24H,3-5,7H2,1-2H3
InChIKeyMOIZRMQWRXCIHJ-UHFFFAOYSA-N
XLogP2.75
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.34
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze [2-(2-methylpropyl)morpholin-4-yl]-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropyl)morpholin-4-yl]-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone?
The IUPAC name of [2-(2-methylpropyl)morpholin-4-yl]-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone (CID 170355003) is [2-(2-methylpropyl)morpholin-4-yl]-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone.
What is the SMILES notation for [2-(2-methylpropyl)morpholin-4-yl]-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone?
The canonical SMILES for [2-(2-methylpropyl)morpholin-4-yl]-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone is CC(C)CC1CN(C(=O)c2noc(-c3cc(F)c(F)c(O)c3F)n2)CCO1.
What is the InChIKey of [2-(2-methylpropyl)morpholin-4-yl]-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone?
The InChIKey is MOIZRMQWRXCIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O4/c1-8(2)5-9-7-23(3-4-26-9)17(25)15-21-16(27-22-15)10-6-11(18)13(20)14(24)12(10)19/h6,8-9,24H,3-5,7H2,1-2H3.
What are the key properties of [2-(2-methylpropyl)morpholin-4-yl]-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone?
[2-(2-methylpropyl)morpholin-4-yl]-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone has a molecular weight of 385.34 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropyl)morpholin-4-yl]-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone is sourced from PubChem (CID 170355003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).