methyl 2-acetamido-4-(5-fluoro-2-pyridinyl)-5-(trifluoromethyl)benzoate

C16H12F4N2O3 — CID 164542000

IUPACmethyl 2-acetamido-4-(5-fluoro-2-pyridinyl)-5-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(C(F)(F)F)c(-c2ccc(F)cn2)cc1NC(C)=O
InChIInChI=1S/C16H12F4N2O3/c1-8(23)22-14-6-10(13-4-3-9(17)7-21-13)12(16(18,19)20)5-11(14)15(24)25-2/h3-7H,1-2H3,(H,22,23)
InChIKeyPWTCDEUZLFBAME-UHFFFAOYSA-N
MW356.28 g/mol
LogP3.65
Rot. Bonds3

About methyl 2-acetamido-4-(5-fluoro-2-pyridinyl)-5-(trifluoromethyl)benzoate

methyl 2-acetamido-4-(5-fluoro-2-pyridinyl)-5-(trifluoromethyl)benzoate (PubChem CID 164542000) has the molecular formula C16H12F4N2O3 and a molecular weight of 356.28 g/mol. Its IUPAC name is methyl 2-acetamido-4-(5-fluoro-2-pyridinyl)-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-acetamido-4-(5-fluoro-2-pyridinyl)-5-(trifluoromethyl)benzoate
PubChem CID164542000
Molecular FormulaC16H12F4N2O3
Molecular Weight356.28 g/mol
Exact Mass356.08
IUPAC Namemethyl 2-acetamido-4-(5-fluoro-2-pyridinyl)-5-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(C(F)(F)F)c(-c2ccc(F)cn2)cc1NC(C)=O
InChIInChI=1S/C16H12F4N2O3/c1-8(23)22-14-6-10(13-4-3-9(17)7-21-13)12(16(18,19)20)5-11(14)15(24)25-2/h3-7H,1-2H3,(H,22,23)
InChIKeyPWTCDEUZLFBAME-UHFFFAOYSA-N
XLogP3.65
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.28
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-acetamido-5-fluorobenzoate
CID 60786102
methyl 2-acetamido-5-propanoyl-4-(trifluoromethyl)benzoate
CID 59164507
methyl 2-acetamido-5-(1,2,4-triazol-4-yl)-4-(trifluoromethyl)benzoate;methyl 2-amino-5-(1,2,4-triazol-4-yl)-4-(trifluoromethyl)benzoate
CID 158073078
methyl 6-[5-tert-butyl-2-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]phenyl]pyridine-3-carboxylate
CID 155908909
methyl 2-acetamido-4-bromo-3-fluoro-5-(trifluoromethyl)benzoate
CID 164568816
methyl 2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoate
CID 162365238
methyl 2-acetamido-5-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]benzoate
CID 137333605
methyl 2-acetamido-5-[(E)-N-(ethoxycarbonylamino)-C-methylcarbonimidoyl]-4-(trifluoromethyl)benzoate
CID 87381917
methyl 2-acetamido-5-acetyl-4-(fluoromethyl)benzoate
CID 70641026
ethane;methyl 2-amino-4-(3,5-difluoro-2-pyridinyl)-3-methyl-5-(trifluoromethyl)benzoate
CID 164541577
CID 170612051
CID 170612051
4-(4-fluoro-2-methoxycarbonylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76993126

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-4-(5-fluoro-2-pyridinyl)-5-(trifluoromethyl)benzoate?
The IUPAC name of methyl 2-acetamido-4-(5-fluoro-2-pyridinyl)-5-(trifluoromethyl)benzoate (CID 164542000) is methyl 2-acetamido-4-(5-fluoro-2-pyridinyl)-5-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 2-acetamido-4-(5-fluoro-2-pyridinyl)-5-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 2-acetamido-4-(5-fluoro-2-pyridinyl)-5-(trifluoromethyl)benzoate is COC(=O)c1cc(C(F)(F)F)c(-c2ccc(F)cn2)cc1NC(C)=O.
What is the InChIKey of methyl 2-acetamido-4-(5-fluoro-2-pyridinyl)-5-(trifluoromethyl)benzoate?
The InChIKey is PWTCDEUZLFBAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F4N2O3/c1-8(23)22-14-6-10(13-4-3-9(17)7-21-13)12(16(18,19)20)5-11(14)15(24)25-2/h3-7H,1-2H3,(H,22,23).
What are the key properties of methyl 2-acetamido-4-(5-fluoro-2-pyridinyl)-5-(trifluoromethyl)benzoate?
methyl 2-acetamido-4-(5-fluoro-2-pyridinyl)-5-(trifluoromethyl)benzoate has a molecular weight of 356.28 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-4-(5-fluoro-2-pyridinyl)-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 164542000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).