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

C22H18F4N4O2S — CID 50925496

IUPAC3-(3-fluorophenyl)-6-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]-1-benzothiophene-2-carboxamide
SMILESCC[C@](O)(c1cn(Cc2ccc3c(-c4cccc(F)c4)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)10-12-6-7-15-16(8-12)33-19(20(27)31)18(15)13-4-3-5-14(23)9-13/h3-9,11,32H,2,10H2,1H3,(H2,27,31)/t21-/m0/s1
InChIKeyVEIAWXRJJAKBPK-NRFANRHFSA-N
MW478.47 g/mol
LogP4.61
Rot. Bonds6

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

3-(3-fluorophenyl)-6-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]-1-benzothiophene-2-carboxamide (PubChem CID 50925496) has the molecular formula C22H18F4N4O2S and a molecular weight of 478.47 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-6-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-(3-fluorophenyl)-6-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]-1-benzothiophene-2-carboxamide
PubChem CID50925496
Molecular FormulaC22H18F4N4O2S
Molecular Weight478.47 g/mol
Exact Mass478.11
IUPAC Name3-(3-fluorophenyl)-6-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]-1-benzothiophene-2-carboxamide
SMILESCC[C@](O)(c1cn(Cc2ccc3c(-c4cccc(F)c4)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)10-12-6-7-15-16(8-12)33-19(20(27)31)18(15)13-4-3-5-14(23)9-13/h3-9,11,32H,2,10H2,1H3,(H2,27,31)/t21-/m0/s1
InChIKeyVEIAWXRJJAKBPK-NRFANRHFSA-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-(3-fluorophenyl)-6-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-(3-fluorophenyl)-6-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]-1-benzothiophene-2-carboxamide (CID 50925496) is 3-(3-fluorophenyl)-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-(3-fluorophenyl)-6-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-(3-fluorophenyl)-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(-c4cccc(F)c4)c(C(N)=O)sc3c2)nn1)C(F)(F)F.
What is the InChIKey of 3-(3-fluorophenyl)-6-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is VEIAWXRJJAKBPK-NRFANRHFSA-N. The full InChI is InChI=1S/C22H18F4N4O2S/c1-2-21(32,22(24,25)26)17-11-30(29-28-17)10-12-6-7-15-16(8-12)33-19(20(27)31)18(15)13-4-3-5-14(23)9-13/h3-9,11,32H,2,10H2,1H3,(H2,27,31)/t21-/m0/s1.
What are the key properties of 3-(3-fluorophenyl)-6-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]-1-benzothiophene-2-carboxamide?
3-(3-fluorophenyl)-6-[[4-[(2S)-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-(3-fluorophenyl)-6-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 50925496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).