3-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carboxylic acid

C15H9F6NO5 — CID 154645359

IUPAC3-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carboxylic acid
SMILES[2H]C([2H])([2H])Oc1cc(OC(F)(F)F)ccc1Oc1cc(C(F)(F)F)cnc1C(=O)O
InChIInChI=1S/C15H9F6NO5/c1-25-10-5-8(27-15(19,20)21)2-3-9(10)26-11-4-7(14(16,17)18)6-22-12(11)13(23)24/h2-6H,1H3,(H,23,24)/i1D3
InChIKeyCKVBNZIHWINGSV-FIBGUPNXSA-N
MW400.25 g/mol
LogP4.50
Rot. Bonds6

About 3-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carboxylic acid

3-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carboxylic acid (PubChem CID 154645359) has the molecular formula C15H9F6NO5 and a molecular weight of 400.25 g/mol. Its IUPAC name is 3-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carboxylic acid
PubChem CID154645359
Molecular FormulaC15H9F6NO5
Molecular Weight400.25 g/mol
Exact Mass400.06
IUPAC Name3-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carboxylic acid
SMILES[2H]C([2H])([2H])Oc1cc(OC(F)(F)F)ccc1Oc1cc(C(F)(F)F)cnc1C(=O)O
InChIInChI=1S/C15H9F6NO5/c1-25-10-5-8(27-15(19,20)21)2-3-9(10)26-11-4-7(14(16,17)18)6-22-12(11)13(23)24/h2-6H,1H3,(H,23,24)/i1D3
InChIKeyCKVBNZIHWINGSV-FIBGUPNXSA-N
XLogP4.50
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.25
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carbonyl chloride;3-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carboxylic acid
CID 162050583
3-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carbonyl chloride
CID 137406655
5-tert-butyl-3-[2-methoxy-4-(trifluoromethoxy)phenoxy]pyridine-2-carboxamide
CID 154645452
5-fluoro-2-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-4-(trifluoromethyl)benzoic acid
CID 154643769
2-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)benzaldehyde
CID 154643775
4-[2-methoxy-4-(trifluoromethoxy)phenoxy]-6-(2-methylcyclopropyl)pyridine-3-carboxylic acid
CID 137406464
4-[[2-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-4-(trifluoromethoxy)benzoyl]amino]pyridine-2-carboxamide
CID 137406803
methyl 3-methoxy-5-[2-methoxy-4-(trifluoromethoxy)phenoxy]pyridine-4-carboxylate
CID 137406864
methyl 6-chloro-3-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carboxylate
CID 154645340
5-[[2-fluoro-6-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-4-(trifluoromethoxy)benzoyl]amino]pyridine-2-carboxamide
CID 137406441
N-(1-hydroxypyridin-1-ium-3-yl)-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 170241955
4-[[3-methyl-2-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide
CID 154645427

Frequently Asked Questions

What is the IUPAC name of 3-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carboxylic acid?
The IUPAC name of 3-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carboxylic acid (CID 154645359) is 3-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 3-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carboxylic acid?
The canonical SMILES for 3-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carboxylic acid is [2H]C([2H])([2H])Oc1cc(OC(F)(F)F)ccc1Oc1cc(C(F)(F)F)cnc1C(=O)O.
What is the InChIKey of 3-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carboxylic acid?
The InChIKey is CKVBNZIHWINGSV-FIBGUPNXSA-N. The full InChI is InChI=1S/C15H9F6NO5/c1-25-10-5-8(27-15(19,20)21)2-3-9(10)26-11-4-7(14(16,17)18)6-22-12(11)13(23)24/h2-6H,1H3,(H,23,24)/i1D3.
What are the key properties of 3-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carboxylic acid?
3-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carboxylic acid has a molecular weight of 400.25 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 154645359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).