methyl 3-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]benzoate;3-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]benzoic acid

C29H22F6N2O6 — CID 158621676

IUPACmethyl 3-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]benzoate;3-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]benzoic acid
SMILESCOC(=O)c1cccc(COc2ccc(C(F)(F)F)cn2)c1.O=C(O)c1cccc(COc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C15H12F3NO3.C14H10F3NO3/c1-21-14(20)11-4-2-3-10(7-11)9-22-13-6-5-12(8-19-13)15(16,17)18;15-14(16,17)11-4-5-12(18-7-11)21-8-9-2-1-3-10(6-9)13(19)20/h2-8H,9H2,1H3;1-7H,8H2,(H,19,20)
InChIKeyHYBQKIIJZHLCJK-UHFFFAOYSA-N
MW608.49 g/mol
LogP6.84
Rot. Bonds8

About methyl 3-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]benzoate;3-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]benzoic acid

methyl 3-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]benzoate;3-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]benzoic acid (PubChem CID 158621676) has the molecular formula C29H22F6N2O6 and a molecular weight of 608.49 g/mol. Its IUPAC name is methyl 3-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]benzoate;3-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]benzoic acid.

Molecular Properties

Compound Namemethyl 3-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]benzoate;3-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]benzoic acid
PubChem CID158621676
Molecular FormulaC29H22F6N2O6
Molecular Weight608.49 g/mol
Exact Mass608.14
IUPAC Namemethyl 3-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]benzoate;3-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]benzoic acid
SMILESCOC(=O)c1cccc(COc2ccc(C(F)(F)F)cn2)c1.O=C(O)c1cccc(COc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C15H12F3NO3.C14H10F3NO3/c1-21-14(20)11-4-2-3-10(7-11)9-22-13-6-5-12(8-19-13)15(16,17)18;15-14(16,17)11-4-5-12(18-7-11)21-8-9-2-1-3-10(6-9)13(19)20/h2-8H,9H2,1H3;1-7H,8H2,(H,19,20)
InChIKeyHYBQKIIJZHLCJK-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

Analyze methyl 3-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]benzoate;3-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 4-{[5-(trifluoromethyl)-2-pyridinyl]oxy}benzenecarboxylate
CID 1479736
4-{[5-(Trifluoromethyl)pyridin-2-yl]oxy}benzoic acid
CID 3730311
5-(2-(2-(Benzyloxy)-5-(trifluoromethyl)phenyl)cyclopent-1-enyl)nicotinic acid
CID 21112865
11-(2-Pyridin-3-yl-ethylidene)-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid
CID 44209424
3-[6-[[3-(2,6-Dimethylphenyl)phenyl]methoxy]-3-pyridinyl]-2-fluoropropanoic acid
CID 90644296
3-[6-[[3-(2,6-Dimethylphenyl)phenyl]methoxy]-3-pyridinyl]-3-fluoropropanoic acid
CID 90644299
(2E)-2-[[5-[(4-pyridin-2-yloxyphenyl)methoxy]-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid
CID 118726951
(3-Hydroxyphenyl)-[4-[[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]piperidin-1-yl]methanone
CID 168271858
(4-Fluoro-3-hydroxyphenyl)-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]piperidin-1-yl]methanone
CID 168272345
(3-Hydroxyphenyl)-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]piperidin-1-yl]methanone
CID 168277100
(2-Fluoro-5-hydroxyphenyl)-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]piperidin-1-yl]methanone
CID 168288111
Ethyl 4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzoate
CID 4271674

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]benzoate;3-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]benzoic acid?
The IUPAC name of methyl 3-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]benzoate;3-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]benzoic acid (CID 158621676) is methyl 3-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]benzoate;3-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]benzoic acid.
What is the SMILES notation for methyl 3-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]benzoate;3-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]benzoic acid?
The canonical SMILES for methyl 3-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]benzoate;3-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]benzoic acid is COC(=O)c1cccc(COc2ccc(C(F)(F)F)cn2)c1.O=C(O)c1cccc(COc2ccc(C(F)(F)F)cn2)c1.
What is the InChIKey of methyl 3-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]benzoate;3-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]benzoic acid?
The InChIKey is HYBQKIIJZHLCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO3.C14H10F3NO3/c1-21-14(20)11-4-2-3-10(7-11)9-22-13-6-5-12(8-19-13)15(16,17)18;15-14(16,17)11-4-5-12(18-7-11)21-8-9-2-1-3-10(6-9)13(19)20/h2-8H,9H2,1H3;1-7H,8H2,(H,19,20).
What are the key properties of methyl 3-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]benzoate;3-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]benzoic acid?
methyl 3-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]benzoate;3-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]benzoic 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 3-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]benzoate;3-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]benzoic acid is sourced from PubChem (CID 158621676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).