4-(2-methyl-1,3-oxazol-4-yl)-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carbonitrile

C21H17F3N6O2 — CID 66790903

IUPAC4-(2-methyl-1,3-oxazol-4-yl)-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carbonitrile
SMILESCC[C@](O)(c1cn(Cc2ccc3c(-c4coc(C)n4)cc(C#N)nc3c2)nn1)C(F)(F)F
InChIInChI=1S/C21H17F3N6O2/c1-3-20(31,21(22,23)24)19-10-30(29-28-19)9-13-4-5-15-16(18-11-32-12(2)26-18)7-14(8-25)27-17(15)6-13/h4-7,10-11,31H,3,9H2,1-2H3/t20-/m0/s1
InChIKeyRGKWETLHTJPVHG-FQEVSTJZSA-N
MW442.40 g/mol
LogP3.87
Rot. Bonds5

About 4-(2-methyl-1,3-oxazol-4-yl)-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carbonitrile

4-(2-methyl-1,3-oxazol-4-yl)-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carbonitrile (PubChem CID 66790903) has the molecular formula C21H17F3N6O2 and a molecular weight of 442.40 g/mol. Its IUPAC name is 4-(2-methyl-1,3-oxazol-4-yl)-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carbonitrile.

Molecular Properties

Compound Name4-(2-methyl-1,3-oxazol-4-yl)-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carbonitrile
PubChem CID66790903
Molecular FormulaC21H17F3N6O2
Molecular Weight442.40 g/mol
Exact Mass442.14
IUPAC Name4-(2-methyl-1,3-oxazol-4-yl)-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carbonitrile
SMILESCC[C@](O)(c1cn(Cc2ccc3c(-c4coc(C)n4)cc(C#N)nc3c2)nn1)C(F)(F)F
InChIInChI=1S/C21H17F3N6O2/c1-3-20(31,21(22,23)24)19-10-30(29-28-19)9-13-4-5-15-16(18-11-32-12(2)26-18)7-14(8-25)27-17(15)6-13/h4-7,10-11,31H,3,9H2,1-2H3/t20-/m0/s1
InChIKeyRGKWETLHTJPVHG-FQEVSTJZSA-N
XLogP3.87
TPSA113.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.40
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-(2-methyl-1,3-oxazol-4-yl)-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carbonitrile with MolForge

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Related Compounds

4-(4-fluorophenyl)-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carbonitrile
CID 67241683
(2S)-1,1,1-trifluoro-2-[1-[[4-(4-fluorophenyl)-2-methylsulfanylquinolin-7-yl]methyl]triazol-4-yl]butan-2-ol
CID 66790511
2-[1-[[2-(dimethylamino)-4-(4-fluorophenyl)quinolin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-ol
CID 24872829
[(2S)-2-[1-[[2-cyano-4-(2-methyl-1,3-thiazol-4-yl)quinolin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate
CID 66791140
4-(2-methyl-1,3-thiazol-4-yl)-7-[[5-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-1,2-dihydrotriazol-3-yl]methyl]quinoline-2-carbonitrile
CID 147234742
1,1,1-trifluoro-2-[1-[(4-phenylquinolin-7-yl)methyl]triazol-4-yl]butan-2-ol
CID 141217153
(2S)-1,1,1-trifluoro-2-[1-[[4-(4-fluorophenyl)-2-morpholin-4-ylquinolin-7-yl]methyl]triazol-4-yl]butan-2-ol
CID 66790353
2-[1-[[4-(3,4-difluorophenyl)quinolin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-ol
CID 141339724
(2S)-1,1,1-trifluoro-2-[1-[[4-(4-fluorophenyl)-2-(1-methoxyethyl)quinolin-7-yl]methyl]triazol-4-yl]butan-2-ol
CID 66790303
4-(3-chlorophenyl)-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carboxamide
CID 66790869
4-phenyl-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]chromen-2-one
CID 25056111
3-(6-methoxy-3-pyridinyl)-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carbonitrile
CID 67419410

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-1,3-oxazol-4-yl)-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carbonitrile?
The IUPAC name of 4-(2-methyl-1,3-oxazol-4-yl)-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carbonitrile (CID 66790903) is 4-(2-methyl-1,3-oxazol-4-yl)-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carbonitrile.
What is the SMILES notation for 4-(2-methyl-1,3-oxazol-4-yl)-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carbonitrile?
The canonical SMILES for 4-(2-methyl-1,3-oxazol-4-yl)-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carbonitrile is CC[C@](O)(c1cn(Cc2ccc3c(-c4coc(C)n4)cc(C#N)nc3c2)nn1)C(F)(F)F.
What is the InChIKey of 4-(2-methyl-1,3-oxazol-4-yl)-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carbonitrile?
The InChIKey is RGKWETLHTJPVHG-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H17F3N6O2/c1-3-20(31,21(22,23)24)19-10-30(29-28-19)9-13-4-5-15-16(18-11-32-12(2)26-18)7-14(8-25)27-17(15)6-13/h4-7,10-11,31H,3,9H2,1-2H3/t20-/m0/s1.
What are the key properties of 4-(2-methyl-1,3-oxazol-4-yl)-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carbonitrile?
4-(2-methyl-1,3-oxazol-4-yl)-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carbonitrile has a molecular weight of 442.40 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-1,3-oxazol-4-yl)-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carbonitrile is sourced from PubChem (CID 66790903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).