2-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylic acid

C22H14F3NO3S — CID 67185593

IUPAC2-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2cccc3cc(COc4cccc(C(F)(F)F)c4)sc23)c1
InChIInChI=1S/C22H14F3NO3S/c23-22(24,25)15-4-2-5-16(11-15)29-12-17-9-13-3-1-6-18(20(13)30-17)19-10-14(21(27)28)7-8-26-19/h1-11H,12H2,(H,27,28)
InChIKeyQCLGINZHUOEKHM-UHFFFAOYSA-N
MW429.42 g/mol
LogP6.26
Rot. Bonds5

About 2-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylic acid

2-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylic acid (PubChem CID 67185593) has the molecular formula C22H14F3NO3S and a molecular weight of 429.42 g/mol. Its IUPAC name is 2-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylic acid
PubChem CID67185593
Molecular FormulaC22H14F3NO3S
Molecular Weight429.42 g/mol
Exact Mass429.06
IUPAC Name2-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2cccc3cc(COc4cccc(C(F)(F)F)c4)sc23)c1
InChIInChI=1S/C22H14F3NO3S/c23-22(24,25)15-4-2-5-16(11-15)29-12-17-9-13-3-1-6-18(20(13)30-17)19-10-14(21(27)28)7-8-26-19/h1-11H,12H2,(H,27,28)
InChIKeyQCLGINZHUOEKHM-UHFFFAOYSA-N
XLogP6.26
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.42
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylic acid (CID 67185593) is 2-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(-c2cccc3cc(COc4cccc(C(F)(F)F)c4)sc23)c1.
What is the InChIKey of 2-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylic acid?
The InChIKey is QCLGINZHUOEKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3NO3S/c23-22(24,25)15-4-2-5-16(11-15)29-12-17-9-13-3-1-6-18(20(13)30-17)19-10-14(21(27)28)7-8-26-19/h1-11H,12H2,(H,27,28).
What are the key properties of 2-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylic acid?
2-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylic acid has a molecular weight of 429.42 g/mol, XLogP of 6.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 67185593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).