[3-(3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)anilino] pyrazine-2-carboxylate

C18H16F3N3O4 — CID 175714663

IUPAC[3-(3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)anilino] pyrazine-2-carboxylate
SMILESO=C(ONc1cccc(C2=CCOCC2)c1OCC(F)(F)F)c1cnccn1
InChIInChI=1S/C18H16F3N3O4/c19-18(20,21)11-27-16-13(12-4-8-26-9-5-12)2-1-3-14(16)24-28-17(25)15-10-22-6-7-23-15/h1-4,6-7,10,24H,5,8-9,11H2
InChIKeyAHKHQYKZIKPAED-UHFFFAOYSA-N
MW395.34 g/mol
LogP3.41
Rot. Bonds6

About [3-(3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)anilino] pyrazine-2-carboxylate

[3-(3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)anilino] pyrazine-2-carboxylate (PubChem CID 175714663) has the molecular formula C18H16F3N3O4 and a molecular weight of 395.34 g/mol. Its IUPAC name is [3-(3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)anilino] pyrazine-2-carboxylate.

Molecular Properties

Compound Name[3-(3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)anilino] pyrazine-2-carboxylate
PubChem CID175714663
Molecular FormulaC18H16F3N3O4
Molecular Weight395.34 g/mol
Exact Mass395.11
IUPAC Name[3-(3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)anilino] pyrazine-2-carboxylate
SMILESO=C(ONc1cccc(C2=CCOCC2)c1OCC(F)(F)F)c1cnccn1
InChIInChI=1S/C18H16F3N3O4/c19-18(20,21)11-27-16-13(12-4-8-26-9-5-12)2-1-3-14(16)24-28-17(25)15-10-22-6-7-23-15/h1-4,6-7,10,24H,5,8-9,11H2
InChIKeyAHKHQYKZIKPAED-UHFFFAOYSA-N
XLogP3.41
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.34
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)anilino]pyrazine-2-carbaldehyde
CID 175714595
methyl 2-cyclopropyl-5-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)anilino]pyridine-4-carboxylate
CID 170182553
6-cyclopropyl-3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)anilino]pyrazine-2-carbaldehyde
CID 162688586
5-cyclopropyl-N-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-3-(2H-tetrazol-5-yl)pyrazin-2-amine
CID 170182527
5-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-3-(2H-tetrazol-5-yl)pyrazin-2-amine
CID 175893271
methyl 6-cyclopropyl-3-[3-(5-methyl-3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)anilino]pyrazine-2-carboxylate
CID 156732849
tert-butyl 6-cyclopropyl-3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyanilino]pyrazine-2-carboxylate
CID 170182534
trifluoromethyl pyrazine-2-carboxylate
CID 142296960
oxetan-3-yl pyrazine-2-carboxylate
CID 130693172
6-(3,6-dihydro-2H-pyran-4-yl)-3-N,3-N-dihydroxy-4-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]pyridine-3,4-diamine
CID 162606911
3-[[3-(3,6-dihydro-2H-pyran-4-yl)-2-ethoxyphenyl]methyl]-6-propan-2-ylpyrazine-2-carboxylic acid
CID 167590624
6-cyclopropyl-3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(1,2,2-trifluoroethoxy)anilino]-N-methylsulfonylpyrazine-2-carboxamide
CID 175526006

Frequently Asked Questions

What is the IUPAC name of [3-(3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)anilino] pyrazine-2-carboxylate?
The IUPAC name of [3-(3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)anilino] pyrazine-2-carboxylate (CID 175714663) is [3-(3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)anilino] pyrazine-2-carboxylate.
What is the SMILES notation for [3-(3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)anilino] pyrazine-2-carboxylate?
The canonical SMILES for [3-(3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)anilino] pyrazine-2-carboxylate is O=C(ONc1cccc(C2=CCOCC2)c1OCC(F)(F)F)c1cnccn1.
What is the InChIKey of [3-(3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)anilino] pyrazine-2-carboxylate?
The InChIKey is AHKHQYKZIKPAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O4/c19-18(20,21)11-27-16-13(12-4-8-26-9-5-12)2-1-3-14(16)24-28-17(25)15-10-22-6-7-23-15/h1-4,6-7,10,24H,5,8-9,11H2.
What are the key properties of [3-(3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)anilino] pyrazine-2-carboxylate?
[3-(3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)anilino] pyrazine-2-carboxylate has a molecular weight of 395.34 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)anilino] pyrazine-2-carboxylate is sourced from PubChem (CID 175714663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).