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

C17H14ClF3N2O4 — CID 2475003

IUPAC[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C17H14ClF3N2O4/c1-26-12-4-2-10(3-5-12)6-15(25)27-9-14(24)23-16-13(18)7-11(8-22-16)17(19,20)21/h2-5,7-8H,6,9H2,1H3,(H,22,23,24)
InChIKeyQNTUCVLMVVXYCG-UHFFFAOYSA-N
MW402.76 g/mol
LogP3.49
Rot. Bonds6

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

[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate (PubChem CID 2475003) 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-(4-methoxyphenyl)acetate.

Molecular Properties

Compound Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
PubChem CID2475003
Molecular FormulaC17H14ClF3N2O4
Molecular Weight402.76 g/mol
Exact Mass402.06
IUPAC Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C17H14ClF3N2O4/c1-26-12-4-2-10(3-5-12)6-15(25)27-9-14(24)23-16-13(18)7-11(8-22-16)17(19,20)21/h2-5,7-8H,6,9H2,1H3,(H,22,23,24)
InChIKeyQNTUCVLMVVXYCG-UHFFFAOYSA-N
XLogP3.49
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 ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[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] 2,4-dimethoxybenzoate
CID 2407087
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-methylpropanoate
CID 2404388
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] pentanoate
CID 2405035
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(naphthalene-2-carbonylamino)acetate
CID 2434069
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 2128296
[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-(2,5-dimethylphenoxy)propanoate
CID 2401865
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanamide
CID 143960305
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate
CID 2376243
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 4235992
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] pyridine-2-carboxylate
CID 2376998

Frequently Asked Questions

What is the IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate?
The IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate (CID 2475003) is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate.
What is the SMILES notation for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate?
The canonical SMILES for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate is COc1ccc(CC(=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-methoxyphenyl)acetate?
The InChIKey is QNTUCVLMVVXYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N2O4/c1-26-12-4-2-10(3-5-12)6-15(25)27-9-14(24)23-16-13(18)7-11(8-22-16)17(19,20)21/h2-5,7-8H,6,9H2,1H3,(H,22,23,24).
What are the key properties of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate?
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate has a molecular weight of 402.76 g/mol, XLogP of 3.49, 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-(4-methoxyphenyl)acetate is sourced from PubChem (CID 2475003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).