4-[2-nitro-4-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]morpholine

C19H15F3N4O5 — CID 25256077

IUPAC4-[2-nitro-4-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]morpholine
SMILESO=[N+]([O-])c1cc(-c2nc(-c3ccccc3OC(F)(F)F)no2)ccc1N1CCOCC1
InChIInChI=1S/C19H15F3N4O5/c20-19(21,22)30-16-4-2-1-3-13(16)17-23-18(31-24-17)12-5-6-14(15(11-12)26(27)28)25-7-9-29-10-8-25/h1-6,11H,7-10H2
InChIKeyDPZNBIKTHLTMDS-UHFFFAOYSA-N
MW436.35 g/mol
LogP4.05
Rot. Bonds5

About 4-[2-nitro-4-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]morpholine

4-[2-nitro-4-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]morpholine (PubChem CID 25256077) has the molecular formula C19H15F3N4O5 and a molecular weight of 436.35 g/mol. Its IUPAC name is 4-[2-nitro-4-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]morpholine.

Molecular Properties

Compound Name4-[2-nitro-4-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]morpholine
PubChem CID25256077
Molecular FormulaC19H15F3N4O5
Molecular Weight436.35 g/mol
Exact Mass436.10
IUPAC Name4-[2-nitro-4-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]morpholine
SMILESO=[N+]([O-])c1cc(-c2nc(-c3ccccc3OC(F)(F)F)no2)ccc1N1CCOCC1
InChIInChI=1S/C19H15F3N4O5/c20-19(21,22)30-16-4-2-1-3-13(16)17-23-18(31-24-17)12-5-6-14(15(11-12)26(27)28)25-7-9-29-10-8-25/h1-6,11H,7-10H2
InChIKeyDPZNBIKTHLTMDS-UHFFFAOYSA-N
XLogP4.05
TPSA103.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.35
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[4-(azepan-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;5-[4-(azepan-1-yl)-3-nitrophenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;3-(2-methoxyphenyl)-5-[3-methyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazole;4-[4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(trifluoromethyl)phenyl]morpholine;5-[3-methyl-4-(2-methylphenyl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;4-[2-nitro-4-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]morpholine;4-[4-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-2-(trifluoromethyl)phenyl]morpholine
CID 160875942
3-(2-ethoxyphenyl)-5-(3-nitro-4-piperidin-1-ylphenyl)-1,2,4-oxadiazole
CID 25255972
2-[5-(3-nitro-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]phenol
CID 136611537
3-(4-methylphenyl)-5-[3-nitro-4-(4-phenylpiperazin-1-yl)phenyl]-1,2,4-oxadiazole
CID 46264899
N-[2-(2-methylpiperidin-1-yl)-5-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methanimine oxide
CID 89191296
5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 25256482
3-(5-fluoro-2-methoxyphenyl)-5-[3-methyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazole;3-(5-fluoro-2-methoxyphenyl)-5-[4-(2-methylpiperidin-1-yl)-3-nitrophenyl]-1,2,4-oxadiazole;3-(2-methoxyphenyl)-5-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;5-[4-(2-methylphenyl)-3-nitrophenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-(3-nitro-4-piperidin-1-ylphenyl)-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
CID 162259835
5-(3-nitro-4-pyrrolidin-1-ylphenyl)-3-pyridin-2-yl-1,2,4-oxadiazole
CID 46265071
3-(2-methoxyphenyl)-5-[4-(2-methylphenyl)-3-nitrophenyl]-1,2,4-oxadiazole
CID 25256287
5-[3-nitro-4-(4-phenylpiperazin-1-yl)phenyl]-3-propyl-1,2,4-oxadiazole
CID 46265048
5-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 46264978
3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-5-pyridin-2-yl-1,2,4-oxadiazole
CID 46263717

Frequently Asked Questions

What is the IUPAC name of 4-[2-nitro-4-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]morpholine?
The IUPAC name of 4-[2-nitro-4-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]morpholine (CID 25256077) is 4-[2-nitro-4-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]morpholine.
What is the SMILES notation for 4-[2-nitro-4-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]morpholine?
The canonical SMILES for 4-[2-nitro-4-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]morpholine is O=[N+]([O-])c1cc(-c2nc(-c3ccccc3OC(F)(F)F)no2)ccc1N1CCOCC1.
What is the InChIKey of 4-[2-nitro-4-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]morpholine?
The InChIKey is DPZNBIKTHLTMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O5/c20-19(21,22)30-16-4-2-1-3-13(16)17-23-18(31-24-17)12-5-6-14(15(11-12)26(27)28)25-7-9-29-10-8-25/h1-6,11H,7-10H2.
What are the key properties of 4-[2-nitro-4-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]morpholine?
4-[2-nitro-4-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]morpholine has a molecular weight of 436.35 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-nitro-4-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]morpholine is sourced from PubChem (CID 25256077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).