[1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate

C16H13ClF3N3O3 — CID 16524504

IUPAC[1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
SMILESCc1cnc(C(=O)OC(C)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cn1
InChIInChI=1S/C16H13ClF3N3O3/c1-8-6-22-13(7-21-8)15(25)26-9(2)14(24)23-10-3-4-12(17)11(5-10)16(18,19)20/h3-7,9H,1-2H3,(H,23,24)
InChIKeyLHWYUPXJOYZHEJ-UHFFFAOYSA-N
MW387.75 g/mol
LogP3.64
Rot. Bonds4

About [1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate

[1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate (PubChem CID 16524504) has the molecular formula C16H13ClF3N3O3 and a molecular weight of 387.75 g/mol. Its IUPAC name is [1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate.

Molecular Properties

Compound Name[1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
PubChem CID16524504
Molecular FormulaC16H13ClF3N3O3
Molecular Weight387.75 g/mol
Exact Mass387.06
IUPAC Name[1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
SMILESCc1cnc(C(=O)OC(C)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cn1
InChIInChI=1S/C16H13ClF3N3O3/c1-8-6-22-13(7-21-8)15(25)26-9(2)14(24)23-10-3-4-12(17)11(5-10)16(18,19)20/h3-7,9H,1-2H3,(H,23,24)
InChIKeyLHWYUPXJOYZHEJ-UHFFFAOYSA-N
XLogP3.64
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.75
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate?
The IUPAC name of [1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate (CID 16524504) is [1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate.
What is the SMILES notation for [1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate?
The canonical SMILES for [1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate is Cc1cnc(C(=O)OC(C)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cn1.
What is the InChIKey of [1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate?
The InChIKey is LHWYUPXJOYZHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3N3O3/c1-8-6-22-13(7-21-8)15(25)26-9(2)14(24)23-10-3-4-12(17)11(5-10)16(18,19)20/h3-7,9H,1-2H3,(H,23,24).
What are the key properties of [1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate?
[1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate has a molecular weight of 387.75 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate is sourced from PubChem (CID 16524504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).