methyl 4-[[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]amino]benzoate

C20H15F3N2O3 — CID 141359161

IUPACmethyl 4-[[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cccc(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C20H15F3N2O3/c1-27-19(26)14-5-9-15(10-6-14)24-18-4-2-3-17(25-18)13-7-11-16(12-8-13)28-20(21,22)23/h2-12H,1H3,(H,24,25)
InChIKeyJUMFPZGNAQSTFF-UHFFFAOYSA-N
MW388.35 g/mol
LogP5.18
Rot. Bonds5

About methyl 4-[[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]amino]benzoate

methyl 4-[[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]amino]benzoate (PubChem CID 141359161) has the molecular formula C20H15F3N2O3 and a molecular weight of 388.35 g/mol. Its IUPAC name is methyl 4-[[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]amino]benzoate
PubChem CID141359161
Molecular FormulaC20H15F3N2O3
Molecular Weight388.35 g/mol
Exact Mass388.10
IUPAC Namemethyl 4-[[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cccc(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C20H15F3N2O3/c1-27-19(26)14-5-9-15(10-6-14)24-18-4-2-3-17(25-18)13-7-11-16(12-8-13)28-20(21,22)23/h2-12H,1H3,(H,24,25)
InChIKeyJUMFPZGNAQSTFF-UHFFFAOYSA-N
XLogP5.18
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.35
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]amino]benzoate?
The IUPAC name of methyl 4-[[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]amino]benzoate (CID 141359161) is methyl 4-[[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]amino]benzoate?
The canonical SMILES for methyl 4-[[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]amino]benzoate is COC(=O)c1ccc(Nc2cccc(-c3ccc(OC(F)(F)F)cc3)n2)cc1.
What is the InChIKey of methyl 4-[[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]amino]benzoate?
The InChIKey is JUMFPZGNAQSTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O3/c1-27-19(26)14-5-9-15(10-6-14)24-18-4-2-3-17(25-18)13-7-11-16(12-8-13)28-20(21,22)23/h2-12H,1H3,(H,24,25).
What are the key properties of methyl 4-[[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]amino]benzoate?
methyl 4-[[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]amino]benzoate has a molecular weight of 388.35 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]amino]benzoate is sourced from PubChem (CID 141359161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).