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

C22H18F4N4O2S — CID 52941563

IUPAC3-(4-fluorophenyl)-6-[[4-[(2R)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]-1-benzothiophene-2-carboxamide
SMILESCC[C@@](O)(c1cn(Cc2ccc3c(-c4ccc(F)cc4)c(C(N)=O)sc3c2)nn1)C(F)(F)F
InChIInChI=1S/C22H18F4N4O2S/c1-2-21(32,22(24,25)26)17-11-30(29-28-17)10-12-3-8-15-16(9-12)33-19(20(27)31)18(15)13-4-6-14(23)7-5-13/h3-9,11,32H,2,10H2,1H3,(H2,27,31)/t21-/m1/s1
InChIKeyPKOMUVLYYAJHID-OAQYLSRUSA-N
MW478.47 g/mol
LogP4.61
Rot. Bonds6

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

3-(4-fluorophenyl)-6-[[4-[(2R)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]-1-benzothiophene-2-carboxamide (PubChem CID 52941563) has the molecular formula C22H18F4N4O2S and a molecular weight of 478.47 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-6-[[4-[(2R)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-6-[[4-[(2R)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]-1-benzothiophene-2-carboxamide
PubChem CID52941563
Molecular FormulaC22H18F4N4O2S
Molecular Weight478.47 g/mol
Exact Mass478.11
IUPAC Name3-(4-fluorophenyl)-6-[[4-[(2R)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]-1-benzothiophene-2-carboxamide
SMILESCC[C@@](O)(c1cn(Cc2ccc3c(-c4ccc(F)cc4)c(C(N)=O)sc3c2)nn1)C(F)(F)F
InChIInChI=1S/C22H18F4N4O2S/c1-2-21(32,22(24,25)26)17-11-30(29-28-17)10-12-3-8-15-16(9-12)33-19(20(27)31)18(15)13-4-6-14(23)7-5-13/h3-9,11,32H,2,10H2,1H3,(H2,27,31)/t21-/m1/s1
InChIKeyPKOMUVLYYAJHID-OAQYLSRUSA-N
XLogP4.61
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.47
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-6-[[4-[(2R)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-6-[[4-[(2R)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]-1-benzothiophene-2-carboxamide (CID 52941563) is 3-(4-fluorophenyl)-6-[[4-[(2R)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-6-[[4-[(2R)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-6-[[4-[(2R)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]-1-benzothiophene-2-carboxamide is CC[C@@](O)(c1cn(Cc2ccc3c(-c4ccc(F)cc4)c(C(N)=O)sc3c2)nn1)C(F)(F)F.
What is the InChIKey of 3-(4-fluorophenyl)-6-[[4-[(2R)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is PKOMUVLYYAJHID-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H18F4N4O2S/c1-2-21(32,22(24,25)26)17-11-30(29-28-17)10-12-3-8-15-16(9-12)33-19(20(27)31)18(15)13-4-6-14(23)7-5-13/h3-9,11,32H,2,10H2,1H3,(H2,27,31)/t21-/m1/s1.
What are the key properties of 3-(4-fluorophenyl)-6-[[4-[(2R)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]-1-benzothiophene-2-carboxamide?
3-(4-fluorophenyl)-6-[[4-[(2R)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 478.47 g/mol, XLogP of 4.61, 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-[(2R)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 52941563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).