[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(4-methylphenyl)benzoate

C22H16ClF3N2O3 — CID 2386529

IUPAC[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(4-methylphenyl)benzoate
SMILESCc1ccc(-c2ccccc2C(=O)OCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C22H16ClF3N2O3/c1-13-6-8-14(9-7-13)16-4-2-3-5-17(16)21(30)31-12-19(29)28-20-18(23)10-15(11-27-20)22(24,25)26/h2-11H,12H2,1H3,(H,27,28,29)
InChIKeyDHMHMRPSVCZWOP-UHFFFAOYSA-N
MW448.83 g/mol
LogP5.52
Rot. Bonds5

About [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(4-methylphenyl)benzoate

[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(4-methylphenyl)benzoate (PubChem CID 2386529) has the molecular formula C22H16ClF3N2O3 and a molecular weight of 448.83 g/mol. Its IUPAC name is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(4-methylphenyl)benzoate.

Molecular Properties

Compound Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(4-methylphenyl)benzoate
PubChem CID2386529
Molecular FormulaC22H16ClF3N2O3
Molecular Weight448.83 g/mol
Exact Mass448.08
IUPAC Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(4-methylphenyl)benzoate
SMILESCc1ccc(-c2ccccc2C(=O)OCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C22H16ClF3N2O3/c1-13-6-8-14(9-7-13)16-4-2-3-5-17(16)21(30)31-12-19(29)28-20-18(23)10-15(11-27-20)22(24,25)26/h2-11H,12H2,1H3,(H,27,28,29)
InChIKeyDHMHMRPSVCZWOP-UHFFFAOYSA-N
XLogP5.52
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.83
LogP ≤ 55.52
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-(4-methylphenyl)benzoate?
The IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(4-methylphenyl)benzoate (CID 2386529) is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(4-methylphenyl)benzoate.
What is the SMILES notation for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(4-methylphenyl)benzoate?
The canonical SMILES for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(4-methylphenyl)benzoate is Cc1ccc(-c2ccccc2C(=O)OCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)cc1.
What is the InChIKey of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(4-methylphenyl)benzoate?
The InChIKey is DHMHMRPSVCZWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N2O3/c1-13-6-8-14(9-7-13)16-4-2-3-5-17(16)21(30)31-12-19(29)28-20-18(23)10-15(11-27-20)22(24,25)26/h2-11H,12H2,1H3,(H,27,28,29).
What are the key properties of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(4-methylphenyl)benzoate?
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(4-methylphenyl)benzoate has a molecular weight of 448.83 g/mol, XLogP of 5.52, 5 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-(4-methylphenyl)benzoate is sourced from PubChem (CID 2386529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).