(4-methylsulfanylphenyl) 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate

C20H15F3N2O2S — CID 11596558

IUPAC(4-methylsulfanylphenyl) 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate
SMILESCSc1ccc(OC(=O)c2ccccc2Nc2ccnc(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H15F3N2O2S/c1-28-15-8-6-14(7-9-15)27-19(26)16-4-2-3-5-17(16)25-13-10-11-24-18(12-13)20(21,22)23/h2-12H,1H3,(H,24,25)
InChIKeyMEAYQBDQPODNHW-UHFFFAOYSA-N
MW404.41 g/mol
LogP5.79
Rot. Bonds5

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

(4-methylsulfanylphenyl) 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate (PubChem CID 11596558) has the molecular formula C20H15F3N2O2S and a molecular weight of 404.41 g/mol. Its IUPAC name is (4-methylsulfanylphenyl) 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate.

Molecular Properties

Compound Name(4-methylsulfanylphenyl) 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate
PubChem CID11596558
Molecular FormulaC20H15F3N2O2S
Molecular Weight404.41 g/mol
Exact Mass404.08
IUPAC Name(4-methylsulfanylphenyl) 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate
SMILESCSc1ccc(OC(=O)c2ccccc2Nc2ccnc(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H15F3N2O2S/c1-28-15-8-6-14(7-9-15)27-19(26)16-4-2-3-5-17(16)25-13-10-11-24-18(12-13)20(21,22)23/h2-12H,1H3,(H,24,25)
InChIKeyMEAYQBDQPODNHW-UHFFFAOYSA-N
XLogP5.79
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.41
LogP ≤ 55.79
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

(4-acetamidophenyl) 5-methyl-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate
CID 45140412
methyl 4-chloro-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate
CID 45141626
N-(2-phenoxyphenyl)-2-(trifluoromethyl)pyridin-4-amine
CID 3838394
2-[[2-(trifluoromethyl)-4-pyridinyl]amino]pyridine-3-carboxylic acid
CID 11716131
(2-methoxyphenyl) 2-[3-(trifluoromethyl)anilino]benzoate
CID 11596190
N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide
CID 135968272
(4-acetamidophenyl) 4-[[2-(trifluoromethyl)-4-pyridinyl]methyl]benzoate
CID 46233556
methyl 2-[[2-[(3,4-difluorophenyl)carbamoyl]-4-pyridinyl]amino]benzoate
CID 109222267
N-[2-(trifluoromethyl)-4-pyridinyl]pyrimidin-2-amine
CID 10944517
2-(4-methylphenoxy)-N-[2-(trifluoromethyl)-4-pyridinyl]acetamide
CID 166976301
[4-(4-methylsulfanylbenzoyl)oxyphenyl] 4-methylsulfanylbenzoate
CID 132510900
methyl 2-[[2-[(4-chlorophenyl)carbamoyl]-4-pyridinyl]amino]benzoate
CID 109221037

Frequently Asked Questions

What is the IUPAC name of (4-methylsulfanylphenyl) 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate?
The IUPAC name of (4-methylsulfanylphenyl) 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate (CID 11596558) is (4-methylsulfanylphenyl) 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate.
What is the SMILES notation for (4-methylsulfanylphenyl) 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate?
The canonical SMILES for (4-methylsulfanylphenyl) 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate is CSc1ccc(OC(=O)c2ccccc2Nc2ccnc(C(F)(F)F)c2)cc1.
What is the InChIKey of (4-methylsulfanylphenyl) 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate?
The InChIKey is MEAYQBDQPODNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O2S/c1-28-15-8-6-14(7-9-15)27-19(26)16-4-2-3-5-17(16)25-13-10-11-24-18(12-13)20(21,22)23/h2-12H,1H3,(H,24,25).
What are the key properties of (4-methylsulfanylphenyl) 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate?
(4-methylsulfanylphenyl) 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate has a molecular weight of 404.41 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfanylphenyl) 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate is sourced from PubChem (CID 11596558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).