3-phenyl-6-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]-1-benzothiophene-2-carboxamide

C22H19F3N4O2S — CID 50925497

IUPAC3-phenyl-6-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]-1-benzothiophene-2-carboxamide
SMILESCC[C@](O)(c1cn(Cc2ccc3c(-c4ccccc4)c(C(N)=O)sc3c2)nn1)C(F)(F)F
InChIInChI=1S/C22H19F3N4O2S/c1-2-21(31,22(23,24)25)17-12-29(28-27-17)11-13-8-9-15-16(10-13)32-19(20(26)30)18(15)14-6-4-3-5-7-14/h3-10,12,31H,2,11H2,1H3,(H2,26,30)/t21-/m0/s1
InChIKeyPSEZNNGURCJZNE-NRFANRHFSA-N
MW460.48 g/mol
LogP4.47
Rot. Bonds6

About 3-phenyl-6-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]-1-benzothiophene-2-carboxamide

3-phenyl-6-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]-1-benzothiophene-2-carboxamide (PubChem CID 50925497) has the molecular formula C22H19F3N4O2S and a molecular weight of 460.48 g/mol. Its IUPAC name is 3-phenyl-6-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-phenyl-6-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]-1-benzothiophene-2-carboxamide
PubChem CID50925497
Molecular FormulaC22H19F3N4O2S
Molecular Weight460.48 g/mol
Exact Mass460.12
IUPAC Name3-phenyl-6-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]-1-benzothiophene-2-carboxamide
SMILESCC[C@](O)(c1cn(Cc2ccc3c(-c4ccccc4)c(C(N)=O)sc3c2)nn1)C(F)(F)F
InChIInChI=1S/C22H19F3N4O2S/c1-2-21(31,22(23,24)25)17-12-29(28-27-17)11-13-8-9-15-16(10-13)32-19(20(26)30)18(15)14-6-4-3-5-7-14/h3-10,12,31H,2,11H2,1H3,(H2,26,30)/t21-/m0/s1
InChIKeyPSEZNNGURCJZNE-NRFANRHFSA-N
XLogP4.47
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.48
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-6-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-phenyl-6-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]-1-benzothiophene-2-carboxamide (CID 50925497) is 3-phenyl-6-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-phenyl-6-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-phenyl-6-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]-1-benzothiophene-2-carboxamide is CC[C@](O)(c1cn(Cc2ccc3c(-c4ccccc4)c(C(N)=O)sc3c2)nn1)C(F)(F)F.
What is the InChIKey of 3-phenyl-6-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is PSEZNNGURCJZNE-NRFANRHFSA-N. The full InChI is InChI=1S/C22H19F3N4O2S/c1-2-21(31,22(23,24)25)17-12-29(28-27-17)11-13-8-9-15-16(10-13)32-19(20(26)30)18(15)14-6-4-3-5-7-14/h3-10,12,31H,2,11H2,1H3,(H2,26,30)/t21-/m0/s1.
What are the key properties of 3-phenyl-6-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]-1-benzothiophene-2-carboxamide?
3-phenyl-6-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 460.48 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-6-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 50925497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).