methyl 2,5-bis[3-(trifluoromethoxy)phenyl]pyridine-4-carboxylate

C21H13F6NO4 — CID 134634030

IUPACmethyl 2,5-bis[3-(trifluoromethoxy)phenyl]pyridine-4-carboxylate
SMILESCOC(=O)c1cc(-c2cccc(OC(F)(F)F)c2)ncc1-c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C21H13F6NO4/c1-30-19(29)16-10-18(13-5-3-7-15(9-13)32-21(25,26)27)28-11-17(16)12-4-2-6-14(8-12)31-20(22,23)24/h2-11H,1H3
InChIKeyXUIBSSFDMSAIPE-UHFFFAOYSA-N
MW457.33 g/mol
LogP6.00
Rot. Bonds5

About methyl 2,5-bis[3-(trifluoromethoxy)phenyl]pyridine-4-carboxylate

methyl 2,5-bis[3-(trifluoromethoxy)phenyl]pyridine-4-carboxylate (PubChem CID 134634030) has the molecular formula C21H13F6NO4 and a molecular weight of 457.33 g/mol. Its IUPAC name is methyl 2,5-bis[3-(trifluoromethoxy)phenyl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2,5-bis[3-(trifluoromethoxy)phenyl]pyridine-4-carboxylate
PubChem CID134634030
Molecular FormulaC21H13F6NO4
Molecular Weight457.33 g/mol
Exact Mass457.07
IUPAC Namemethyl 2,5-bis[3-(trifluoromethoxy)phenyl]pyridine-4-carboxylate
SMILESCOC(=O)c1cc(-c2cccc(OC(F)(F)F)c2)ncc1-c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C21H13F6NO4/c1-30-19(29)16-10-18(13-5-3-7-15(9-13)32-21(25,26)27)28-11-17(16)12-4-2-6-14(8-12)31-20(22,23)24/h2-11H,1H3
InChIKeyXUIBSSFDMSAIPE-UHFFFAOYSA-N
XLogP6.00
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.33
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,5-bis[3-(trifluoromethoxy)phenyl]pyridin-4-amine
CID 118828810
methyl 6-amino-5-[3-(trifluoromethoxy)phenyl]pyridine-3-carboxylate
CID 133086893
methyl 2-fluoro-4-[3-(trifluoromethoxy)phenyl]benzoate
CID 134635067
methyl 2-[3-(trifluoromethoxy)phenyl]-1H-imidazole-5-carboxylate
CID 107105199
methyl 5-amino-2-[3-(trifluoromethyl)phenyl]pyridine-4-carboxylate
CID 134635397
methyl 1-methyl-4-[3-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate
CID 170457620
N-(3-methoxyphenyl)-6-[3-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 42803007
methyl 3-fluoro-5-[3-(trifluoromethoxy)phenyl]benzoate
CID 75488260
2,4-dimethyl-5-[3-(trifluoromethoxy)phenyl]pyrimidine
CID 119023762
methyl 5-[3-(trifluoromethoxy)phenyl]-1,2-oxazole-3-carboxylate
CID 154791532
[6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methanol
CID 24729919
N-methyl-1-[6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methanamine
CID 175646893

Frequently Asked Questions

What is the IUPAC name of methyl 2,5-bis[3-(trifluoromethoxy)phenyl]pyridine-4-carboxylate?
The IUPAC name of methyl 2,5-bis[3-(trifluoromethoxy)phenyl]pyridine-4-carboxylate (CID 134634030) is methyl 2,5-bis[3-(trifluoromethoxy)phenyl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2,5-bis[3-(trifluoromethoxy)phenyl]pyridine-4-carboxylate?
The canonical SMILES for methyl 2,5-bis[3-(trifluoromethoxy)phenyl]pyridine-4-carboxylate is COC(=O)c1cc(-c2cccc(OC(F)(F)F)c2)ncc1-c1cccc(OC(F)(F)F)c1.
What is the InChIKey of methyl 2,5-bis[3-(trifluoromethoxy)phenyl]pyridine-4-carboxylate?
The InChIKey is XUIBSSFDMSAIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F6NO4/c1-30-19(29)16-10-18(13-5-3-7-15(9-13)32-21(25,26)27)28-11-17(16)12-4-2-6-14(8-12)31-20(22,23)24/h2-11H,1H3.
What are the key properties of methyl 2,5-bis[3-(trifluoromethoxy)phenyl]pyridine-4-carboxylate?
methyl 2,5-bis[3-(trifluoromethoxy)phenyl]pyridine-4-carboxylate has a molecular weight of 457.33 g/mol, XLogP of 6.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-bis[3-(trifluoromethoxy)phenyl]pyridine-4-carboxylate is sourced from PubChem (CID 134634030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).