[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 6-acetamidopyridine-2-carboxylate

C23H17ClF3N3O4 — CID 42933146

IUPAC[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 6-acetamidopyridine-2-carboxylate
SMILESCC(=O)Nc1cccc(C(=O)OC(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2)n1
InChIInChI=1S/C23H17ClF3N3O4/c1-13(31)28-19-9-5-8-18(30-19)22(33)34-20(14-6-3-2-4-7-14)21(32)29-15-10-11-17(24)16(12-15)23(25,26)27/h2-12,20H,1H3,(H,29,32)(H,28,30,31)
InChIKeyQVWZPKGUOXTPIY-UHFFFAOYSA-N
MW491.85 g/mol
LogP5.25
Rot. Bonds6

About [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 6-acetamidopyridine-2-carboxylate

[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 6-acetamidopyridine-2-carboxylate (PubChem CID 42933146) has the molecular formula C23H17ClF3N3O4 and a molecular weight of 491.85 g/mol. Its IUPAC name is [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 6-acetamidopyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 6-acetamidopyridine-2-carboxylate
PubChem CID42933146
Molecular FormulaC23H17ClF3N3O4
Molecular Weight491.85 g/mol
Exact Mass491.09
IUPAC Name[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 6-acetamidopyridine-2-carboxylate
SMILESCC(=O)Nc1cccc(C(=O)OC(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2)n1
InChIInChI=1S/C23H17ClF3N3O4/c1-13(31)28-19-9-5-8-18(30-19)22(33)34-20(14-6-3-2-4-7-14)21(32)29-15-10-11-17(24)16(12-15)23(25,26)27/h2-12,20H,1H3,(H,29,32)(H,28,30,31)
InChIKeyQVWZPKGUOXTPIY-UHFFFAOYSA-N
XLogP5.25
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.85
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,4,5-trimethoxybenzoate
CID 2396225
[(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 3,4,5-trimethoxybenzoate
CID 2394682
[(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] cyclopropanecarboxylate
CID 7863182
[(1R)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-amino-4-chlorobenzoate
CID 2386513
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 5201232
4-O-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 3-O,5-O-dimethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
CID 5183522
[(1R)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 2392123
[(1R)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] adamantane-1-carboxylate
CID 42524321
[(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-[(4-phenylbenzoyl)amino]acetate
CID 2479919
[(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate
CID 25418690
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate
CID 3883295
[(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-[(2,3-dichlorophenyl)methyl]-methylazanium
CID 2498774

Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 6-acetamidopyridine-2-carboxylate?
The IUPAC name of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 6-acetamidopyridine-2-carboxylate (CID 42933146) is [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 6-acetamidopyridine-2-carboxylate.
What is the SMILES notation for [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 6-acetamidopyridine-2-carboxylate?
The canonical SMILES for [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 6-acetamidopyridine-2-carboxylate is CC(=O)Nc1cccc(C(=O)OC(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2)n1.
What is the InChIKey of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 6-acetamidopyridine-2-carboxylate?
The InChIKey is QVWZPKGUOXTPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3N3O4/c1-13(31)28-19-9-5-8-18(30-19)22(33)34-20(14-6-3-2-4-7-14)21(32)29-15-10-11-17(24)16(12-15)23(25,26)27/h2-12,20H,1H3,(H,29,32)(H,28,30,31).
What are the key properties of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 6-acetamidopyridine-2-carboxylate?
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 6-acetamidopyridine-2-carboxylate has a molecular weight of 491.85 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 6-acetamidopyridine-2-carboxylate is sourced from PubChem (CID 42933146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).