2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2,2,2-trifluoroacetic acid

C19H19F4NO5 — CID 175839241

IUPAC2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2,2,2-trifluoroacetic acid
SMILESCOc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)O)ccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H18FNO3.C2HF3O2/c1-10(2)13-7-12(18)8-14(15(13)9-17(20)21)11-4-5-19-16(6-11)22-3;3-2(4,5)1(6)7/h4-8,10H,9H2,1-3H3,(H,20,21);(H,6,7)
InChIKeyAULWMQUYRGSSHE-UHFFFAOYSA-N
MW417.36 g/mol
LogP4.28
Rot. Bonds5

About 2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2,2,2-trifluoroacetic acid

2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 175839241) has the molecular formula C19H19F4NO5 and a molecular weight of 417.36 g/mol. Its IUPAC name is 2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID175839241
Molecular FormulaC19H19F4NO5
Molecular Weight417.36 g/mol
Exact Mass417.12
IUPAC Name2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2,2,2-trifluoroacetic acid
SMILESCOc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)O)ccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H18FNO3.C2HF3O2/c1-10(2)13-7-12(18)8-14(15(13)9-17(20)21)11-4-5-19-16(6-11)22-3;3-2(4,5)1(6)7/h4-8,10H,9H2,1-3H3,(H,20,21);(H,6,7)
InChIKeyAULWMQUYRGSSHE-UHFFFAOYSA-N
XLogP4.28
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.36
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

benzenesulfonamide;N-(benzenesulfonyl)-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid
CID 159403926
2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(1,3-oxazol-2-yl)acetamide
CID 164724252
2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(4-hydroxy-4-methylpentyl)sulfonylacetamide;4-hydroxy-4-methylpentane-1-sulfonamide
CID 158165324
4-chlorobenzenesulfonamide;N-(4-chlorophenyl)sulfonyl-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid
CID 160866071
2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[(5-propan-2-yl-2-pyridinyl)sulfonyl]acetamide
CID 155464127
2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[[4-(2-methoxypropan-2-yl)-1,3-thiazol-2-yl]sulfonyl]acetamide
CID 155761087
2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[3-(2-hydroxypropan-2-yl)-1-methylpyrazol-5-yl]sulfonylacetamide
CID 155463998
N-(4,5-dimethylthiophen-2-yl)sulfonyl-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide
CID 155463985
methyl 2-[4-fluoro-2-(2-oxo-1H-pyridin-4-yl)-6-propan-2-ylphenyl]acetate;methyl 2-[4-fluoro-2-propan-2-yl-6-[2-(trifluoromethylsulfonyloxy)-4-pyridinyl]phenyl]acetate
CID 167634723
2-[4-fluoro-2-[2-[2-methyl-2-(4-methyl-3-sulfamoylpyrazol-1-yl)propoxy]-4-pyridinyl]-6-propan-2-ylphenyl]acetic acid
CID 167684275
2-[4-fluoro-2-[2-[2-(4-fluoro-3-methyl-5-sulfanylidene-1H-pyrazol-2-yl)-2-methylpropoxy]-4-pyridinyl]-6-propan-2-ylphenyl]acetic acid;formic acid
CID 156641075
2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(3-methyl-1-propan-2-ylpyrazol-4-yl)sulfonylacetamide
CID 155463757

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2,2,2-trifluoroacetic acid (CID 175839241) is 2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2,2,2-trifluoroacetic acid is COc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)O)ccn1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is AULWMQUYRGSSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO3.C2HF3O2/c1-10(2)13-7-12(18)8-14(15(13)9-17(20)21)11-4-5-19-16(6-11)22-3;3-2(4,5)1(6)7/h4-8,10H,9H2,1-3H3,(H,20,21);(H,6,7).
What are the key properties of 2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2,2,2-trifluoroacetic acid?
2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 417.36 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175839241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).