methyl 4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]benzoate

C16H15F3N2O2 — CID 56604588

IUPACmethyl 4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(C(F)(F)F)cc(N(C)C)n2)cc1
InChIInChI=1S/C16H15F3N2O2/c1-21(2)14-9-12(16(17,18)19)8-13(20-14)10-4-6-11(7-5-10)15(22)23-3/h4-9H,1-3H3
InChIKeyYPGUXJUKKJBTFK-UHFFFAOYSA-N
MW324.30 g/mol
LogP3.62
Rot. Bonds3

About methyl 4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]benzoate

methyl 4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]benzoate (PubChem CID 56604588) has the molecular formula C16H15F3N2O2 and a molecular weight of 324.30 g/mol. Its IUPAC name is methyl 4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]benzoate
PubChem CID56604588
Molecular FormulaC16H15F3N2O2
Molecular Weight324.30 g/mol
Exact Mass324.11
IUPAC Namemethyl 4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(C(F)(F)F)cc(N(C)C)n2)cc1
InChIInChI=1S/C16H15F3N2O2/c1-21(2)14-9-12(16(17,18)19)8-13(20-14)10-4-6-11(7-5-10)15(22)23-3/h4-9H,1-3H3
InChIKeyYPGUXJUKKJBTFK-UHFFFAOYSA-N
XLogP3.62
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoate
CID 140885318
US11072585, Example 109
CID 122516883
Methyl 4-[6-(methylamino)pyrimidin-4-yl]benzoate
CID 49792501
4-Fluorobenzyl 1-ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylate
CID 974021
4-Vinylbenzyl 1-ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylate
CID 20940875
methyl 4-[2-[[N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]ethyl]benzoate
CID 3013245
Methyl 2-aminoquinoline-7-carboxylate
CID 118266696
(4-Methoxycarbonylphenyl)methyl 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 16283709
Ethyl 4-(4-methylphenyl)-6-phenyl-2-piperidin-1-ylpyridine-3-carboxylate
CID 25110782
1-[4-(6-Dimethylamino-4-trifluoromethyl-pyridin-2-yl)-phenyl]-ethanone
CID 56604616
4-(6-Dimethylamino-4-trifluoromethyl-pyridin-2-yl)-benzoic acid
CID 56832328
Methyl 4-[2-methylsulfinyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate
CID 134201862

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]benzoate?
The IUPAC name of methyl 4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]benzoate (CID 56604588) is methyl 4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]benzoate.
What is the SMILES notation for methyl 4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]benzoate?
The canonical SMILES for methyl 4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]benzoate is COC(=O)c1ccc(-c2cc(C(F)(F)F)cc(N(C)C)n2)cc1.
What is the InChIKey of methyl 4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]benzoate?
The InChIKey is YPGUXJUKKJBTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O2/c1-21(2)14-9-12(16(17,18)19)8-13(20-14)10-4-6-11(7-5-10)15(22)23-3/h4-9H,1-3H3.
What are the key properties of methyl 4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]benzoate?
methyl 4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]benzoate has a molecular weight of 324.30 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]benzoate is sourced from PubChem (CID 56604588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).