3-(4-fluorophenyl)-6-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]-1-benzothiophene-2-carboxylic acid

C22H17F4N3O3S — CID 52941564

About 3-(4-fluorophenyl)-6-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]-1-benzothiophene-2-carboxylic acid

3-(4-fluorophenyl)-6-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]-1-benzothiophene-2-carboxylic acid (PubChem CID 52941564) has the molecular formula C22H17F4N3O3S and a molecular weight of 479.46 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-6-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(4-fluorophenyl)-6-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]-1-benzothiophene-2-carboxylic acid
• PubChem CID: 52941564
• Molecular Formula: C22H17F4N3O3S
• Molecular Weight: 479.46 g/mol
• Exact Mass: 479.09
• IUPAC Name: 3-(4-fluorophenyl)-6-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]-1-benzothiophene-2-carboxylic acid
• SMILES: CC[C@](O)(c1cn(Cc2ccc3c(-c4ccc(F)cc4)c(C(=O)O)sc3c2)nn1)C(F)(F)F
• InChI: InChI=1S/C22H17F4N3O3S/c1-2-21(32,22(24,25)26)17-11-29(28-27-17)10-12-3-8-15-16(9-12)33-19(20(30)31)18(15)13-4-6-14(23)7-5-13/h3-9,11,32H,2,10H2,1H3,(H,30,31)/t21-/m0/s1
• InChIKey: YRSIDVLHWBIJNC-NRFANRHFSA-N
• XLogP: 5.21
• TPSA: 88.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.46
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-6-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]-1-benzothiophene-2-carboxylic acid?

The IUPAC name of 3-(4-fluorophenyl)-6-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]-1-benzothiophene-2-carboxylic acid (CID 52941564) is 3-(4-fluorophenyl)-6-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]-1-benzothiophene-2-carboxylic acid.

What is the SMILES notation for 3-(4-fluorophenyl)-6-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]-1-benzothiophene-2-carboxylic acid?

The canonical SMILES for 3-(4-fluorophenyl)-6-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]-1-benzothiophene-2-carboxylic acid is CC[C@](O)(c1cn(Cc2ccc3c(-c4ccc(F)cc4)c(C(=O)O)sc3c2)nn1)C(F)(F)F.

What is the InChIKey of 3-(4-fluorophenyl)-6-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]-1-benzothiophene-2-carboxylic acid?

The InChIKey is YRSIDVLHWBIJNC-NRFANRHFSA-N. The full InChI is InChI=1S/C22H17F4N3O3S/c1-2-21(32,22(24,25)26)17-11-29(28-27-17)10-12-3-8-15-16(9-12)33-19(20(30)31)18(15)13-4-6-14(23)7-5-13/h3-9,11,32H,2,10H2,1H3,(H,30,31)/t21-/m0/s1.

What are the key properties of 3-(4-fluorophenyl)-6-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]-1-benzothiophene-2-carboxylic acid?

3-(4-fluorophenyl)-6-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 479.46 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-fluorophenyl)-6-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 52941564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).