[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-oxo-1H-pyridine-3-carboxylate

C16H12ClF3N2O4 — CID 8785853

IUPAC[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-oxo-1H-pyridine-3-carboxylate
SMILESC[C@H](OC(=O)c1ccc[nH]c1=O)C(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C16H12ClF3N2O4/c1-8(26-15(25)10-3-2-6-21-14(10)24)13(23)22-12-7-9(16(18,19)20)4-5-11(12)17/h2-8H,1H3,(H,21,24)(H,22,23)/t8-/m0/s1
InChIKeyASVKPHAQOKJTBC-QMMMGPOBSA-N
MW388.73 g/mol
LogP3.23
Rot. Bonds4

About [(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-oxo-1H-pyridine-3-carboxylate

[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-oxo-1H-pyridine-3-carboxylate (PubChem CID 8785853) has the molecular formula C16H12ClF3N2O4 and a molecular weight of 388.73 g/mol. Its IUPAC name is [(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-oxo-1H-pyridine-3-carboxylate
PubChem CID8785853
Molecular FormulaC16H12ClF3N2O4
Molecular Weight388.73 g/mol
Exact Mass388.04
IUPAC Name[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-oxo-1H-pyridine-3-carboxylate
SMILESC[C@H](OC(=O)c1ccc[nH]c1=O)C(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C16H12ClF3N2O4/c1-8(26-15(25)10-3-2-6-21-14(10)24)13(23)22-12-7-9(16(18,19)20)4-5-11(12)17/h2-8H,1H3,(H,21,24)(H,22,23)/t8-/m0/s1
InChIKeyASVKPHAQOKJTBC-QMMMGPOBSA-N
XLogP3.23
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.73
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of [(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-oxo-1H-pyridine-3-carboxylate (CID 8785853) is [(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for [(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for [(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-oxo-1H-pyridine-3-carboxylate is C[C@H](OC(=O)c1ccc[nH]c1=O)C(=O)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of [(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-oxo-1H-pyridine-3-carboxylate?
The InChIKey is ASVKPHAQOKJTBC-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H12ClF3N2O4/c1-8(26-15(25)10-3-2-6-21-14(10)24)13(23)22-12-7-9(16(18,19)20)4-5-11(12)17/h2-8H,1H3,(H,21,24)(H,22,23)/t8-/m0/s1.
What are the key properties of [(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-oxo-1H-pyridine-3-carboxylate?
[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-oxo-1H-pyridine-3-carboxylate has a molecular weight of 388.73 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 8785853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).