3-(4-ethylphenyl)-2-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-oxazolidine

C21H21F3N4O — CID 132661621

IUPAC3-(4-ethylphenyl)-2-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-oxazolidine
SMILESCCc1ccc(N2CCOC2c2cn(Cc3cccc(C(F)(F)F)c3)nn2)cc1
InChIInChI=1S/C21H21F3N4O/c1-2-15-6-8-18(9-7-15)28-10-11-29-20(28)19-14-27(26-25-19)13-16-4-3-5-17(12-16)21(22,23)24/h3-9,12,14,20H,2,10-11,13H2,1H3
InChIKeyLSAFSORKVUEWDZ-UHFFFAOYSA-N
MW402.42 g/mol
LogP4.44
Rot. Bonds5

About 3-(4-ethylphenyl)-2-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-oxazolidine

3-(4-ethylphenyl)-2-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-oxazolidine (PubChem CID 132661621) has the molecular formula C21H21F3N4O and a molecular weight of 402.42 g/mol. Its IUPAC name is 3-(4-ethylphenyl)-2-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-oxazolidine.

Molecular Properties

Compound Name3-(4-ethylphenyl)-2-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-oxazolidine
PubChem CID132661621
Molecular FormulaC21H21F3N4O
Molecular Weight402.42 g/mol
Exact Mass402.17
IUPAC Name3-(4-ethylphenyl)-2-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-oxazolidine
SMILESCCc1ccc(N2CCOC2c2cn(Cc3cccc(C(F)(F)F)c3)nn2)cc1
InChIInChI=1S/C21H21F3N4O/c1-2-15-6-8-18(9-7-15)28-10-11-29-20(28)19-14-27(26-25-19)13-16-4-3-5-17(12-16)21(22,23)24/h3-9,12,14,20H,2,10-11,13H2,1H3
InChIKeyLSAFSORKVUEWDZ-UHFFFAOYSA-N
XLogP4.44
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-(4-methylphenyl)-2-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-oxazolidine
CID 132658698
(2S)-3-(4-methoxyphenyl)-2-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-oxazolidine
CID 99966483
(2S)-2-[1-[(3-bromophenyl)methyl]triazol-4-yl]-3-(4-ethylphenyl)-1,3-oxazolidine
CID 99966524
2-[1-[(4-chlorophenyl)methyl]triazol-4-yl]-3-(4-ethylphenyl)-1,3-oxazolidine
CID 132655335
4-[[4-[(2R)-3-(4-ethylphenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzonitrile
CID 99966515
3-(4-methylphenyl)-2-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1,3-oxazolidine
CID 132651702
2-[1-[(3-bromophenyl)methyl]triazol-4-yl]-3-phenyl-1,3-oxazolidine
CID 132658083
3-(4-fluorophenyl)-2-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1,3-oxazolidine
CID 132651862
2-[1-[(4-methylphenyl)methyl]triazol-4-yl]-3-phenyl-1,3-oxazolidine
CID 132650818
methyl 3-[[4-[(2R)-3-(4-fluorophenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzoate
CID 99966563
2-[1-[(4-fluorophenyl)methyl]triazol-4-yl]-3-(3-methylphenyl)-1,3-oxazolidine
CID 132651856
(2R)-2-[1-[(4-chlorophenyl)methyl]triazol-4-yl]-3-phenyl-1,3-oxazolidine
CID 99966142

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylphenyl)-2-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-oxazolidine?
The IUPAC name of 3-(4-ethylphenyl)-2-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-oxazolidine (CID 132661621) is 3-(4-ethylphenyl)-2-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-oxazolidine.
What is the SMILES notation for 3-(4-ethylphenyl)-2-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-oxazolidine?
The canonical SMILES for 3-(4-ethylphenyl)-2-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-oxazolidine is CCc1ccc(N2CCOC2c2cn(Cc3cccc(C(F)(F)F)c3)nn2)cc1.
What is the InChIKey of 3-(4-ethylphenyl)-2-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-oxazolidine?
The InChIKey is LSAFSORKVUEWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O/c1-2-15-6-8-18(9-7-15)28-10-11-29-20(28)19-14-27(26-25-19)13-16-4-3-5-17(12-16)21(22,23)24/h3-9,12,14,20H,2,10-11,13H2,1H3.
What are the key properties of 3-(4-ethylphenyl)-2-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-oxazolidine?
3-(4-ethylphenyl)-2-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-oxazolidine has a molecular weight of 402.42 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylphenyl)-2-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-oxazolidine is sourced from PubChem (CID 132661621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).