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

C16H9ClF3N3O3 — CID 4102499

IUPAC[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)OCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C16H9ClF3N3O3/c17-12-5-11(16(18,19)20)7-22-14(12)23-13(24)8-26-15(25)10-3-1-9(6-21)2-4-10/h1-5,7H,8H2,(H,22,23,24)
InChIKeyPOBBHAGXHYEUSZ-UHFFFAOYSA-N
MW383.71 g/mol
LogP3.42
Rot. Bonds4

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

[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 4-cyanobenzoate (PubChem CID 4102499) has the molecular formula C16H9ClF3N3O3 and a molecular weight of 383.71 g/mol. Its IUPAC name is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 4-cyanobenzoate.

Molecular Properties

Compound Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 4-cyanobenzoate
PubChem CID4102499
Molecular FormulaC16H9ClF3N3O3
Molecular Weight383.71 g/mol
Exact Mass383.03
IUPAC Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)OCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C16H9ClF3N3O3/c17-12-5-11(16(18,19)20)7-22-14(12)23-13(24)8-26-15(25)10-3-1-9(6-21)2-4-10/h1-5,7H,8H2,(H,22,23,24)
InChIKeyPOBBHAGXHYEUSZ-UHFFFAOYSA-N
XLogP3.42
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.71
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-fluorobenzoate
CID 2385544
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] pyridine-2-carboxylate
CID 2376998
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-methylpropanoate
CID 2404388
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 2346333
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-cyanobenzoate
CID 2626390
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2,4-dimethoxybenzoate
CID 2407087
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2385480
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-[(4-phenylbenzoyl)amino]acetate
CID 2385423
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 1-ethylindole-3-carboxylate
CID 46640406
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] pentanoate
CID 2405035
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 3462491
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-bromo-1H-indole-2-carboxylate
CID 46459833

Frequently Asked Questions

What is the IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 4-cyanobenzoate?
The IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 4-cyanobenzoate (CID 4102499) is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 4-cyanobenzoate.
What is the SMILES notation for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 4-cyanobenzoate?
The canonical SMILES for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 4-cyanobenzoate is N#Cc1ccc(C(=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] 4-cyanobenzoate?
The InChIKey is POBBHAGXHYEUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClF3N3O3/c17-12-5-11(16(18,19)20)7-22-14(12)23-13(24)8-26-15(25)10-3-1-9(6-21)2-4-10/h1-5,7H,8H2,(H,22,23,24).
What are the key properties of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 4-cyanobenzoate?
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 4-cyanobenzoate has a molecular weight of 383.71 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 4-cyanobenzoate is sourced from PubChem (CID 4102499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).