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

C17H14ClF3N2O5 — CID 2407087

IUPAC[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)c(OC)c1
InChIInChI=1S/C17H14ClF3N2O5/c1-26-10-3-4-11(13(6-10)27-2)16(25)28-8-14(24)23-15-12(18)5-9(7-22-15)17(19,20)21/h3-7H,8H2,1-2H3,(H,22,23,24)
InChIKeyBHWDZCMQEBKNLY-UHFFFAOYSA-N
MW418.76 g/mol
LogP3.57
Rot. Bonds6

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

[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2,4-dimethoxybenzoate (PubChem CID 2407087) has the molecular formula C17H14ClF3N2O5 and a molecular weight of 418.76 g/mol. Its IUPAC name is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2,4-dimethoxybenzoate.

Molecular Properties

Compound Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2,4-dimethoxybenzoate
PubChem CID2407087
Molecular FormulaC17H14ClF3N2O5
Molecular Weight418.76 g/mol
Exact Mass418.05
IUPAC Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)c(OC)c1
InChIInChI=1S/C17H14ClF3N2O5/c1-26-10-3-4-11(13(6-10)27-2)16(25)28-8-14(24)23-15-12(18)5-9(7-22-15)17(19,20)21/h3-7H,8H2,1-2H3,(H,22,23,24)
InChIKeyBHWDZCMQEBKNLY-UHFFFAOYSA-N
XLogP3.57
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.76
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2,4-dimethoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2,4-dimethoxybenzoate
CID 3527089
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 2475003
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 2420260
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 2351252
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-fluorobenzoate
CID 2385544
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-methylpropanoate
CID 2404388
[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] 1-ethylindole-3-carboxylate
CID 46640406
[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl] 2,4-dimethoxybenzoate
CID 50929549
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 4-cyanobenzoate
CID 4102499
[2-(2,5-dichloroanilino)-2-oxoethyl] 2,4-dimethoxybenzoate
CID 2505004
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2,4-dimethoxybenzoate
CID 2436819

Frequently Asked Questions

What is the IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2,4-dimethoxybenzoate?
The IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2,4-dimethoxybenzoate (CID 2407087) is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2,4-dimethoxybenzoate.
What is the SMILES notation for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2,4-dimethoxybenzoate?
The canonical SMILES for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2,4-dimethoxybenzoate is COc1ccc(C(=O)OCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)c(OC)c1.
What is the InChIKey of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2,4-dimethoxybenzoate?
The InChIKey is BHWDZCMQEBKNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N2O5/c1-26-10-3-4-11(13(6-10)27-2)16(25)28-8-14(24)23-15-12(18)5-9(7-22-15)17(19,20)21/h3-7H,8H2,1-2H3,(H,22,23,24).
What are the key properties of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2,4-dimethoxybenzoate?
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2,4-dimethoxybenzoate has a molecular weight of 418.76 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2,4-dimethoxybenzoate is sourced from PubChem (CID 2407087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).