[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-methylbenzoate

C16H12ClF3N2O3 — CID 2445604

IUPAC[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)OCC(=O)Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C16H12ClF3N2O3/c1-9-4-2-3-5-11(9)15(24)25-8-13(23)22-14-12(17)6-10(7-21-14)16(18,19)20/h2-7H,8H2,1H3,(H,21,22,23)
InChIKeyXTFIPQVGNQAUSC-UHFFFAOYSA-N
MW372.73 g/mol
LogP3.86
Rot. Bonds4

About [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-methylbenzoate

[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-methylbenzoate (PubChem CID 2445604) has the molecular formula C16H12ClF3N2O3 and a molecular weight of 372.73 g/mol. Its IUPAC name is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-methylbenzoate.

Molecular Properties

Compound Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-methylbenzoate
PubChem CID2445604
Molecular FormulaC16H12ClF3N2O3
Molecular Weight372.73 g/mol
Exact Mass372.05
IUPAC Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)OCC(=O)Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C16H12ClF3N2O3/c1-9-4-2-3-5-11(9)15(24)25-8-13(23)22-14-12(17)6-10(7-21-14)16(18,19)20/h2-7H,8H2,1H3,(H,21,22,23)
InChIKeyXTFIPQVGNQAUSC-UHFFFAOYSA-N
XLogP3.86
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.73
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-methylbenzoate?
The IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-methylbenzoate (CID 2445604) is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-methylbenzoate.
What is the SMILES notation for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-methylbenzoate?
The canonical SMILES for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-methylbenzoate is Cc1ccccc1C(=O)OCC(=O)Nc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-methylbenzoate?
The InChIKey is XTFIPQVGNQAUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N2O3/c1-9-4-2-3-5-11(9)15(24)25-8-13(23)22-14-12(17)6-10(7-21-14)16(18,19)20/h2-7H,8H2,1H3,(H,21,22,23).
What are the key properties of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-methylbenzoate?
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-methylbenzoate has a molecular weight of 372.73 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-methylbenzoate is sourced from PubChem (CID 2445604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).