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

C20H15F3N2O3 — CID 11682519

IUPAC(3-methoxyphenyl) 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate
SMILESCOc1cccc(OC(=O)c2ccccc2Nc2ccnc(C(F)(F)F)c2)c1
InChIInChI=1S/C20H15F3N2O3/c1-27-14-5-4-6-15(12-14)28-19(26)16-7-2-3-8-17(16)25-13-9-10-24-18(11-13)20(21,22)23/h2-12H,1H3,(H,24,25)
InChIKeyCKIDAJRBMGKAPF-UHFFFAOYSA-N
MW388.35 g/mol
LogP5.07
Rot. Bonds5

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

(3-methoxyphenyl) 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate (PubChem CID 11682519) has the molecular formula C20H15F3N2O3 and a molecular weight of 388.35 g/mol. Its IUPAC name is (3-methoxyphenyl) 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate.

Molecular Properties

Compound Name(3-methoxyphenyl) 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate
PubChem CID11682519
Molecular FormulaC20H15F3N2O3
Molecular Weight388.35 g/mol
Exact Mass388.10
IUPAC Name(3-methoxyphenyl) 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate
SMILESCOc1cccc(OC(=O)c2ccccc2Nc2ccnc(C(F)(F)F)c2)c1
InChIInChI=1S/C20H15F3N2O3/c1-27-14-5-4-6-15(12-14)28-19(26)16-7-2-3-8-17(16)25-13-9-10-24-18(11-13)20(21,22)23/h2-12H,1H3,(H,24,25)
InChIKeyCKIDAJRBMGKAPF-UHFFFAOYSA-N
XLogP5.07
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 ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

Pyridin-3-yl 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate
CID 11279826
(2-Chlorophenyl) 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate
CID 11292294
3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridyl]-1H-quinolin-4-one
CID 56965339
3-methyl-2-[6-[4-(trifluoromethoxy)phenoxy]-3-pyridyl]-1H-quinolin-4-one
CID 67617551
2-[6-(4-fluorophenoxy)-3-pyridyl]-3-methyl-1H-quinolin-4-one
CID 67617640
7-Propoxy-3-pyridin-2-ylchromen-2-one
CID 2351184
(3-Chlorophenyl) 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate
CID 11545634
(2,4-Dichlorophenyl) 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate
CID 11546395
4-Acetamidophenyl 2-(4-(2-(trifluoromethyl)pyridin-4-ylamino)phenyl)acetate
CID 45140797
2-[[2-(4-Methoxyphenoxy)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide
CID 54764508
2-[[2-(4-Propoxyphenoxy)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide
CID 57390767
2-[[5-Fluoro-2-(4-methoxyphenoxy)-4-pyridinyl]amino]benzamide
CID 57396060

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl) 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate?
The IUPAC name of (3-methoxyphenyl) 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate (CID 11682519) is (3-methoxyphenyl) 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate.
What is the SMILES notation for (3-methoxyphenyl) 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate?
The canonical SMILES for (3-methoxyphenyl) 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate is COc1cccc(OC(=O)c2ccccc2Nc2ccnc(C(F)(F)F)c2)c1.
What is the InChIKey of (3-methoxyphenyl) 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate?
The InChIKey is CKIDAJRBMGKAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O3/c1-27-14-5-4-6-15(12-14)28-19(26)16-7-2-3-8-17(16)25-13-9-10-24-18(11-13)20(21,22)23/h2-12H,1H3,(H,24,25).
What are the key properties of (3-methoxyphenyl) 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate?
(3-methoxyphenyl) 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate has a molecular weight of 388.35 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl) 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate is sourced from PubChem (CID 11682519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).