ethyl 4-[3-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]benzoate

C16H13F3N2O3 — CID 162537564

IUPACethyl 4-[3-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccncc2NC(=O)C(F)(F)F)cc1
InChIInChI=1S/C16H13F3N2O3/c1-2-24-14(22)11-5-3-10(4-6-11)12-7-8-20-9-13(12)21-15(23)16(17,18)19/h3-9H,2H2,1H3,(H,21,23)
InChIKeySPYAVTRXJPHURA-UHFFFAOYSA-N
MW338.29 g/mol
LogP3.43
Rot. Bonds4

About ethyl 4-[3-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]benzoate

ethyl 4-[3-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]benzoate (PubChem CID 162537564) has the molecular formula C16H13F3N2O3 and a molecular weight of 338.29 g/mol. Its IUPAC name is ethyl 4-[3-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]benzoate
PubChem CID162537564
Molecular FormulaC16H13F3N2O3
Molecular Weight338.29 g/mol
Exact Mass338.09
IUPAC Nameethyl 4-[3-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccncc2NC(=O)C(F)(F)F)cc1
InChIInChI=1S/C16H13F3N2O3/c1-2-24-14(22)11-5-3-10(4-6-11)12-7-8-20-9-13(12)21-15(23)16(17,18)19/h3-9H,2H2,1H3,(H,21,23)
InChIKeySPYAVTRXJPHURA-UHFFFAOYSA-N
XLogP3.43
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(3-hydroxy-4-pyridinyl)benzoate
CID 58941031
ethyl 3-(2,2-dimethylpropanoylamino)pyridine-4-carboxylate
CID 139270358
ethyl 3-pyridin-4-yl-4-(trifluoromethyl)benzoate
CID 46317774
ethyl 4-pyrimidin-5-ylbenzoate
CID 12946641
ethyl 4-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
CID 2305901
ethyl 4-(4-trimethylsilylphenyl)benzoate
CID 162408252
ethyl 6-chloro-4-[(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate
CID 86657942
ethyl 3,5-dichloro-4-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 2797906
ethyl 4-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]benzoate
CID 162378409
ethyl 5-bromo-2-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 10065821
[amino-(4-ethoxycarbonylphenyl)methylidene]azanium chloride
CID 67790291
ethyl 4-(4-acetamidophenyl)benzoate
CID 134688952

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]benzoate?
The IUPAC name of ethyl 4-[3-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]benzoate (CID 162537564) is ethyl 4-[3-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]benzoate.
What is the SMILES notation for ethyl 4-[3-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]benzoate?
The canonical SMILES for ethyl 4-[3-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]benzoate is CCOC(=O)c1ccc(-c2ccncc2NC(=O)C(F)(F)F)cc1.
What is the InChIKey of ethyl 4-[3-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]benzoate?
The InChIKey is SPYAVTRXJPHURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O3/c1-2-24-14(22)11-5-3-10(4-6-11)12-7-8-20-9-13(12)21-15(23)16(17,18)19/h3-9H,2H2,1H3,(H,21,23).
What are the key properties of ethyl 4-[3-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]benzoate?
ethyl 4-[3-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]benzoate has a molecular weight of 338.29 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]benzoate is sourced from PubChem (CID 162537564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).