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

C22H16ClF3N2O3 — CID 4162102

IUPAC[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-benzylbenzoate
SMILESO=C(COC(=O)c1ccccc1Cc1ccccc1)Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C22H16ClF3N2O3/c23-18-11-16(22(24,25)26)12-27-20(18)28-19(29)13-31-21(30)17-9-5-4-8-15(17)10-14-6-2-1-3-7-14/h1-9,11-12H,10,13H2,(H,27,28,29)
InChIKeyIJAMVLZXYFJXTK-UHFFFAOYSA-N
MW448.83 g/mol
LogP5.14
Rot. Bonds6

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

[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-benzylbenzoate (PubChem CID 4162102) 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-benzylbenzoate.

Molecular Properties

Compound Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-benzylbenzoate
PubChem CID4162102
Molecular FormulaC22H16ClF3N2O3
Molecular Weight448.83 g/mol
Exact Mass448.08
IUPAC Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-benzylbenzoate
SMILESO=C(COC(=O)c1ccccc1Cc1ccccc1)Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C22H16ClF3N2O3/c23-18-11-16(22(24,25)26)12-27-20(18)28-19(29)13-31-21(30)17-9-5-4-8-15(17)10-14-6-2-1-3-7-14/h1-9,11-12H,10,13H2,(H,27,28,29)
InChIKeyIJAMVLZXYFJXTK-UHFFFAOYSA-N
XLogP5.14
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.83
LogP ≤ 55.14
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-benzylbenzoate?
The IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-benzylbenzoate (CID 4162102) is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-benzylbenzoate.
What is the SMILES notation for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-benzylbenzoate?
The canonical SMILES for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-benzylbenzoate is O=C(COC(=O)c1ccccc1Cc1ccccc1)Nc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-benzylbenzoate?
The InChIKey is IJAMVLZXYFJXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N2O3/c23-18-11-16(22(24,25)26)12-27-20(18)28-19(29)13-31-21(30)17-9-5-4-8-15(17)10-14-6-2-1-3-7-14/h1-9,11-12H,10,13H2,(H,27,28,29).
What are the key properties of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-benzylbenzoate?
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-benzylbenzoate has a molecular weight of 448.83 g/mol, XLogP of 5.14, 6 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-benzylbenzoate is sourced from PubChem (CID 4162102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).