1,1,1-trifluoro-2-[1-[[3-(4-fluorophenyl)-2-methylsulfonyl-1-benzothiophen-6-yl]methyl]triazol-4-yl]butan-2-ol

C22H19F4N3O3S2 — CID 15942636

IUPAC1,1,1-trifluoro-2-[1-[[3-(4-fluorophenyl)-2-methylsulfonyl-1-benzothiophen-6-yl]methyl]triazol-4-yl]butan-2-ol
SMILESCCC(O)(c1cn(Cc2ccc3c(-c4ccc(F)cc4)c(S(C)(=O)=O)sc3c2)nn1)C(F)(F)F
InChIInChI=1S/C22H19F4N3O3S2/c1-3-21(30,22(24,25)26)18-12-29(28-27-18)11-13-4-9-16-17(10-13)33-20(34(2,31)32)19(16)14-5-7-15(23)8-6-14/h4-10,12,30H,3,11H2,1-2H3
InChIKeyORIZFDPHCYZSKJ-UHFFFAOYSA-N
MW513.54 g/mol
LogP4.91
Rot. Bonds6

About 1,1,1-trifluoro-2-[1-[[3-(4-fluorophenyl)-2-methylsulfonyl-1-benzothiophen-6-yl]methyl]triazol-4-yl]butan-2-ol

1,1,1-trifluoro-2-[1-[[3-(4-fluorophenyl)-2-methylsulfonyl-1-benzothiophen-6-yl]methyl]triazol-4-yl]butan-2-ol (PubChem CID 15942636) has the molecular formula C22H19F4N3O3S2 and a molecular weight of 513.54 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[1-[[3-(4-fluorophenyl)-2-methylsulfonyl-1-benzothiophen-6-yl]methyl]triazol-4-yl]butan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-[1-[[3-(4-fluorophenyl)-2-methylsulfonyl-1-benzothiophen-6-yl]methyl]triazol-4-yl]butan-2-ol
PubChem CID15942636
Molecular FormulaC22H19F4N3O3S2
Molecular Weight513.54 g/mol
Exact Mass513.08
IUPAC Name1,1,1-trifluoro-2-[1-[[3-(4-fluorophenyl)-2-methylsulfonyl-1-benzothiophen-6-yl]methyl]triazol-4-yl]butan-2-ol
SMILESCCC(O)(c1cn(Cc2ccc3c(-c4ccc(F)cc4)c(S(C)(=O)=O)sc3c2)nn1)C(F)(F)F
InChIInChI=1S/C22H19F4N3O3S2/c1-3-21(30,22(24,25)26)18-12-29(28-27-18)11-13-4-9-16-17(10-13)33-20(34(2,31)32)19(16)14-5-7-15(23)8-6-14/h4-10,12,30H,3,11H2,1-2H3
InChIKeyORIZFDPHCYZSKJ-UHFFFAOYSA-N
XLogP4.91
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.54
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-[1-[[3-(4-fluorophenyl)-2-methylsulfonyl-1-benzothiophen-6-yl]methyl]triazol-4-yl]butan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-[1-[[3-(4-fluorophenyl)-2-methylsulfonyl-1-benzothiophen-6-yl]methyl]triazol-4-yl]butan-2-ol (CID 15942636) is 1,1,1-trifluoro-2-[1-[[3-(4-fluorophenyl)-2-methylsulfonyl-1-benzothiophen-6-yl]methyl]triazol-4-yl]butan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-[1-[[3-(4-fluorophenyl)-2-methylsulfonyl-1-benzothiophen-6-yl]methyl]triazol-4-yl]butan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-[1-[[3-(4-fluorophenyl)-2-methylsulfonyl-1-benzothiophen-6-yl]methyl]triazol-4-yl]butan-2-ol is CCC(O)(c1cn(Cc2ccc3c(-c4ccc(F)cc4)c(S(C)(=O)=O)sc3c2)nn1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-[1-[[3-(4-fluorophenyl)-2-methylsulfonyl-1-benzothiophen-6-yl]methyl]triazol-4-yl]butan-2-ol?
The InChIKey is ORIZFDPHCYZSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N3O3S2/c1-3-21(30,22(24,25)26)18-12-29(28-27-18)11-13-4-9-16-17(10-13)33-20(34(2,31)32)19(16)14-5-7-15(23)8-6-14/h4-10,12,30H,3,11H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-2-[1-[[3-(4-fluorophenyl)-2-methylsulfonyl-1-benzothiophen-6-yl]methyl]triazol-4-yl]butan-2-ol?
1,1,1-trifluoro-2-[1-[[3-(4-fluorophenyl)-2-methylsulfonyl-1-benzothiophen-6-yl]methyl]triazol-4-yl]butan-2-ol has a molecular weight of 513.54 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-[1-[[3-(4-fluorophenyl)-2-methylsulfonyl-1-benzothiophen-6-yl]methyl]triazol-4-yl]butan-2-ol is sourced from PubChem (CID 15942636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).