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

C20H19F3N4O2 — CID 99966483

IUPAC(2S)-3-(4-methoxyphenyl)-2-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-oxazolidine
SMILESCOc1ccc(N2CCO[C@H]2c2cn(Cc3cccc(C(F)(F)F)c3)nn2)cc1
InChIInChI=1S/C20H19F3N4O2/c1-28-17-7-5-16(6-8-17)27-9-10-29-19(27)18-13-26(25-24-18)12-14-3-2-4-15(11-14)20(21,22)23/h2-8,11,13,19H,9-10,12H2,1H3/t19-/m0/s1
InChIKeyYABYOBAQVNGURK-IBGZPJMESA-N
MW404.39 g/mol
LogP3.89
Rot. Bonds5

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

(2S)-3-(4-methoxyphenyl)-2-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-oxazolidine (PubChem CID 99966483) has the molecular formula C20H19F3N4O2 and a molecular weight of 404.39 g/mol. Its IUPAC name is (2S)-3-(4-methoxyphenyl)-2-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-oxazolidine.

Molecular Properties

Compound Name(2S)-3-(4-methoxyphenyl)-2-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-oxazolidine
PubChem CID99966483
Molecular FormulaC20H19F3N4O2
Molecular Weight404.39 g/mol
Exact Mass404.15
IUPAC Name(2S)-3-(4-methoxyphenyl)-2-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-oxazolidine
SMILESCOc1ccc(N2CCO[C@H]2c2cn(Cc3cccc(C(F)(F)F)c3)nn2)cc1
InChIInChI=1S/C20H19F3N4O2/c1-28-17-7-5-16(6-8-17)27-9-10-29-19(27)18-13-26(25-24-18)12-14-3-2-4-15(11-14)20(21,22)23/h2-8,11,13,19H,9-10,12H2,1H3/t19-/m0/s1
InChIKeyYABYOBAQVNGURK-IBGZPJMESA-N
XLogP3.89
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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
3-(4-ethylphenyl)-2-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-oxazolidine
CID 132661621
4-[[4-[3-(4-methoxyphenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzonitrile
CID 132654360
(2R)-2-[1-[(3-chlorophenyl)methyl]triazol-4-yl]-3-(3-methoxyphenyl)-1,3-oxazolidine
CID 99966382
methyl 3-[[4-[(2R)-3-(4-fluorophenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzoate
CID 99966563
(2S)-2-[1-[(3-bromophenyl)methyl]triazol-4-yl]-3-(4-ethylphenyl)-1,3-oxazolidine
CID 99966524
methyl 3-[[4-[(2S)-3-(4-ethylphenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzoate
CID 99966518
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
(2R)-3-[(4-methoxyphenyl)methyl]-2-[1-[(3-methylphenyl)methyl]triazol-4-yl]-1,3-oxazolidine
CID 99966702
2-[1-[(4-methylphenyl)methyl]triazol-4-yl]-3-phenyl-1,3-oxazolidine
CID 132650818
(2R)-2-[1-[(2-chlorophenyl)methyl]triazol-4-yl]-3-(3-methoxyphenyl)-1,3-oxazolidine
CID 99966379

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-methoxyphenyl)-2-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-oxazolidine?
The IUPAC name of (2S)-3-(4-methoxyphenyl)-2-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-oxazolidine (CID 99966483) is (2S)-3-(4-methoxyphenyl)-2-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-oxazolidine.
What is the SMILES notation for (2S)-3-(4-methoxyphenyl)-2-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-oxazolidine?
The canonical SMILES for (2S)-3-(4-methoxyphenyl)-2-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-oxazolidine is COc1ccc(N2CCO[C@H]2c2cn(Cc3cccc(C(F)(F)F)c3)nn2)cc1.
What is the InChIKey of (2S)-3-(4-methoxyphenyl)-2-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-oxazolidine?
The InChIKey is YABYOBAQVNGURK-IBGZPJMESA-N. The full InChI is InChI=1S/C20H19F3N4O2/c1-28-17-7-5-16(6-8-17)27-9-10-29-19(27)18-13-26(25-24-18)12-14-3-2-4-15(11-14)20(21,22)23/h2-8,11,13,19H,9-10,12H2,1H3/t19-/m0/s1.
What are the key properties of (2S)-3-(4-methoxyphenyl)-2-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-oxazolidine?
(2S)-3-(4-methoxyphenyl)-2-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-oxazolidine has a molecular weight of 404.39 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-methoxyphenyl)-2-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-oxazolidine is sourced from PubChem (CID 99966483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).