methyl 3-(2-amino-4-pyridinyl)-4-[[3-(trifluoromethyl)phenyl]methyl]benzoate

C21H17F3N2O2 — CID 167646102

IUPACmethyl 3-(2-amino-4-pyridinyl)-4-[[3-(trifluoromethyl)phenyl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2cccc(C(F)(F)F)c2)c(-c2ccnc(N)c2)c1
InChIInChI=1S/C21H17F3N2O2/c1-28-20(27)16-6-5-14(18(11-16)15-7-8-26-19(25)12-15)9-13-3-2-4-17(10-13)21(22,23)24/h2-8,10-12H,9H2,1H3,(H2,25,26)
InChIKeyJPLAQJUEQYBTHI-UHFFFAOYSA-N
MW386.37 g/mol
LogP4.73
Rot. Bonds4

About methyl 3-(2-amino-4-pyridinyl)-4-[[3-(trifluoromethyl)phenyl]methyl]benzoate

methyl 3-(2-amino-4-pyridinyl)-4-[[3-(trifluoromethyl)phenyl]methyl]benzoate (PubChem CID 167646102) has the molecular formula C21H17F3N2O2 and a molecular weight of 386.37 g/mol. Its IUPAC name is methyl 3-(2-amino-4-pyridinyl)-4-[[3-(trifluoromethyl)phenyl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-(2-amino-4-pyridinyl)-4-[[3-(trifluoromethyl)phenyl]methyl]benzoate
PubChem CID167646102
Molecular FormulaC21H17F3N2O2
Molecular Weight386.37 g/mol
Exact Mass386.12
IUPAC Namemethyl 3-(2-amino-4-pyridinyl)-4-[[3-(trifluoromethyl)phenyl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2cccc(C(F)(F)F)c2)c(-c2ccnc(N)c2)c1
InChIInChI=1S/C21H17F3N2O2/c1-28-20(27)16-6-5-14(18(11-16)15-7-8-26-19(25)12-15)9-13-3-2-4-17(10-13)21(22,23)24/h2-8,10-12H,9H2,1H3,(H2,25,26)
InChIKeyJPLAQJUEQYBTHI-UHFFFAOYSA-N
XLogP4.73
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-amino-4-pyridinyl)-4-[[3-(trifluoromethyl)phenyl]methyl]benzoate?
The IUPAC name of methyl 3-(2-amino-4-pyridinyl)-4-[[3-(trifluoromethyl)phenyl]methyl]benzoate (CID 167646102) is methyl 3-(2-amino-4-pyridinyl)-4-[[3-(trifluoromethyl)phenyl]methyl]benzoate.
What is the SMILES notation for methyl 3-(2-amino-4-pyridinyl)-4-[[3-(trifluoromethyl)phenyl]methyl]benzoate?
The canonical SMILES for methyl 3-(2-amino-4-pyridinyl)-4-[[3-(trifluoromethyl)phenyl]methyl]benzoate is COC(=O)c1ccc(Cc2cccc(C(F)(F)F)c2)c(-c2ccnc(N)c2)c1.
What is the InChIKey of methyl 3-(2-amino-4-pyridinyl)-4-[[3-(trifluoromethyl)phenyl]methyl]benzoate?
The InChIKey is JPLAQJUEQYBTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O2/c1-28-20(27)16-6-5-14(18(11-16)15-7-8-26-19(25)12-15)9-13-3-2-4-17(10-13)21(22,23)24/h2-8,10-12H,9H2,1H3,(H2,25,26).
What are the key properties of methyl 3-(2-amino-4-pyridinyl)-4-[[3-(trifluoromethyl)phenyl]methyl]benzoate?
methyl 3-(2-amino-4-pyridinyl)-4-[[3-(trifluoromethyl)phenyl]methyl]benzoate has a molecular weight of 386.37 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-amino-4-pyridinyl)-4-[[3-(trifluoromethyl)phenyl]methyl]benzoate is sourced from PubChem (CID 167646102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).