methyl 5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylate;5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylic acid

C29H22F6N2O6 — CID 158611495

IUPACmethyl 5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylate;5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylic acid
SMILESCOC(=O)c1ccc(COc2cccc(C(F)(F)F)c2)cn1.O=C(O)c1ccc(COc2cccc(C(F)(F)F)c2)cn1
InChIInChI=1S/C15H12F3NO3.C14H10F3NO3/c1-21-14(20)13-6-5-10(8-19-13)9-22-12-4-2-3-11(7-12)15(16,17)18;15-14(16,17)10-2-1-3-11(6-10)21-8-9-4-5-12(13(19)20)18-7-9/h2-8H,9H2,1H3;1-7H,8H2,(H,19,20)
InChIKeyHWWVROMVCGKPAU-UHFFFAOYSA-N
MW608.49 g/mol
LogP6.84
Rot. Bonds8

About methyl 5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylate;5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylic acid

methyl 5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylate;5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylic acid (PubChem CID 158611495) has the molecular formula C29H22F6N2O6 and a molecular weight of 608.49 g/mol. Its IUPAC name is methyl 5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylate;5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Namemethyl 5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylate;5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylic acid
PubChem CID158611495
Molecular FormulaC29H22F6N2O6
Molecular Weight608.49 g/mol
Exact Mass608.14
IUPAC Namemethyl 5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylate;5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylic acid
SMILESCOC(=O)c1ccc(COc2cccc(C(F)(F)F)c2)cn1.O=C(O)c1ccc(COc2cccc(C(F)(F)F)c2)cn1
InChIInChI=1S/C15H12F3NO3.C14H10F3NO3/c1-21-14(20)13-6-5-10(8-19-13)9-22-12-4-2-3-11(7-12)15(16,17)18;15-14(16,17)10-2-1-3-11(6-10)21-8-9-4-5-12(13(19)20)18-7-9/h2-8H,9H2,1H3;1-7H,8H2,(H,19,20)
InChIKeyHWWVROMVCGKPAU-UHFFFAOYSA-N
XLogP6.84
TPSA107.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.49
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-[2-Phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylic acid
CID 10310313
4-(3-Ethoxyphenyl)-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid
CID 71212127
4-(3-Ethoxyphenyl)-1-(2-phenoxyethyl)pyrrolo[3,2-c]pyridine-2-carboxylic acid
CID 71212562
GPR40 agonist 1
CID 118645756
5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]pyridine-2-carboxylic acid
CID 168276300
(3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(1,1,1-trifluoropropan-2-yl)pyrazin-2-yl]methoxy]phenyl]propanoic acid
CID 118645623
(3S)-3-Cyclopropyl-3-(3-((5-(5-fluoro-2-methoxypyridin-4-yl)-6-(2-methylprop-1-enyl)pyrazin-2-yl)methoxy)phenyl)propanoic acid
CID 118645786
4-(4-Fluorophenyl)-5-(((6-(trifluoromethyl)pyridin-3-yl)oxy)methyl)picolinamide
CID 122539705
Picolinic acid, 5-(alpha,alpha,alpha-trifluoro-m-tolyloxy)-
CID 3055225
N-[(3-methoxyphenyl)methyl]-2-[4-[(2-phenoxyethylamino)methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 44527390
(2E)-2-[[5-(pyridin-3-ylmethoxy)-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid
CID 118726946
ethyl 6-[[3-[(E)-2-nitroethenyl]phenoxy]methyl]pyridine-3-carboxylate
CID 168269068

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylate;5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylic acid?
The IUPAC name of methyl 5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylate;5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylic acid (CID 158611495) is methyl 5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylate;5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for methyl 5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylate;5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for methyl 5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylate;5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylic acid is COC(=O)c1ccc(COc2cccc(C(F)(F)F)c2)cn1.O=C(O)c1ccc(COc2cccc(C(F)(F)F)c2)cn1.
What is the InChIKey of methyl 5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylate;5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylic acid?
The InChIKey is HWWVROMVCGKPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO3.C14H10F3NO3/c1-21-14(20)13-6-5-10(8-19-13)9-22-12-4-2-3-11(7-12)15(16,17)18;15-14(16,17)10-2-1-3-11(6-10)21-8-9-4-5-12(13(19)20)18-7-9/h2-8H,9H2,1H3;1-7H,8H2,(H,19,20).
What are the key properties of methyl 5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylate;5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylic acid?
methyl 5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylate;5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylic acid has a molecular weight of 608.49 g/mol, XLogP of 6.84, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylate;5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 158611495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).