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

C17H14ClF3N2O4 — CID 2386496

IUPAC[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-ethoxybenzoate
SMILESCCOc1ccccc1C(=O)OCC(=O)Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C17H14ClF3N2O4/c1-2-26-13-6-4-3-5-11(13)16(25)27-9-14(24)23-15-12(18)7-10(8-22-15)17(19,20)21/h3-8H,2,9H2,1H3,(H,22,23,24)
InChIKeyKXNMXHDEBYIZCM-UHFFFAOYSA-N
MW402.76 g/mol
LogP3.95
Rot. Bonds6

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

[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-ethoxybenzoate (PubChem CID 2386496) has the molecular formula C17H14ClF3N2O4 and a molecular weight of 402.76 g/mol. Its IUPAC name is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-ethoxybenzoate.

Molecular Properties

Compound Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-ethoxybenzoate
PubChem CID2386496
Molecular FormulaC17H14ClF3N2O4
Molecular Weight402.76 g/mol
Exact Mass402.06
IUPAC Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-ethoxybenzoate
SMILESCCOc1ccccc1C(=O)OCC(=O)Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C17H14ClF3N2O4/c1-2-26-13-6-4-3-5-11(13)16(25)27-9-14(24)23-15-12(18)7-10(8-22-15)17(19,20)21/h3-8H,2,9H2,1H3,(H,22,23,24)
InChIKeyKXNMXHDEBYIZCM-UHFFFAOYSA-N
XLogP3.95
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.76
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(5-Chloropyridin-2-yl)amino]-2-oxoethyl] 2,4-difluorobenzoate
CID 2554738
[2-[(3,5-Dichloropyridin-2-yl)amino]-2-oxoethyl] 2-hydroxybenzoate
CID 2375549
[2-[(3,5-Dichloropyridin-2-yl)amino]-2-oxoethyl] 4-hydroxybenzoate
CID 2375578
[2-[(5-Chloropyridin-2-yl)amino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 2545117
[2-[(5-Chloropyridin-2-yl)amino]-2-oxoethyl] 3-fluorobenzoate
CID 2520095
N-(5-chloropyridin-2-yl)-4-propoxybenzamide
CID 1794134
[2-[(5-Chloropyridin-2-yl)amino]-2-oxoethyl] 3-phenoxypropanoate
CID 2109809
[2-[(5-Chloropyridin-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 2128296
[2-[(3,5-Dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
CID 2373939
[2-[(5-Chloro-2-pyridinyl)amino]-2-oxoethyl] benzoate
CID 2493718
[1-[(5-Chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate
CID 4786140
[1-[(5-Chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 5138081

Frequently Asked Questions

What is the IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-ethoxybenzoate?
The IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-ethoxybenzoate (CID 2386496) is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-ethoxybenzoate.
What is the SMILES notation for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-ethoxybenzoate?
The canonical SMILES for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-ethoxybenzoate is CCOc1ccccc1C(=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-ethoxybenzoate?
The InChIKey is KXNMXHDEBYIZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N2O4/c1-2-26-13-6-4-3-5-11(13)16(25)27-9-14(24)23-15-12(18)7-10(8-22-15)17(19,20)21/h3-8H,2,9H2,1H3,(H,22,23,24).
What are the key properties of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-ethoxybenzoate?
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-ethoxybenzoate has a molecular weight of 402.76 g/mol, XLogP of 3.95, 6 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] 2-ethoxybenzoate is sourced from PubChem (CID 2386496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).