1-[3-(1-benzofuran-5-yl)-6-(4,4,4-trifluorobutyl)pyrazin-2-yl]-4-hydroxypiperidine-4-carboxylic acid

C22H22F3N3O4 — CID 168975181

IUPAC1-[3-(1-benzofuran-5-yl)-6-(4,4,4-trifluorobutyl)pyrazin-2-yl]-4-hydroxypiperidine-4-carboxylic acid
SMILESO=C(O)C1(O)CCN(c2nc(CCCC(F)(F)F)cnc2-c2ccc3occc3c2)CC1
InChIInChI=1S/C22H22F3N3O4/c23-22(24,25)6-1-2-16-13-26-18(15-3-4-17-14(12-15)5-11-32-17)19(27-16)28-9-7-21(31,8-10-28)20(29)30/h3-5,11-13,31H,1-2,6-10H2,(H,29,30)
InChIKeyZKMKSAYATSLVTM-UHFFFAOYSA-N
MW449.43 g/mol
LogP4.19
Rot. Bonds6

About 1-[3-(1-benzofuran-5-yl)-6-(4,4,4-trifluorobutyl)pyrazin-2-yl]-4-hydroxypiperidine-4-carboxylic acid

1-[3-(1-benzofuran-5-yl)-6-(4,4,4-trifluorobutyl)pyrazin-2-yl]-4-hydroxypiperidine-4-carboxylic acid (PubChem CID 168975181) has the molecular formula C22H22F3N3O4 and a molecular weight of 449.43 g/mol. Its IUPAC name is 1-[3-(1-benzofuran-5-yl)-6-(4,4,4-trifluorobutyl)pyrazin-2-yl]-4-hydroxypiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(1-benzofuran-5-yl)-6-(4,4,4-trifluorobutyl)pyrazin-2-yl]-4-hydroxypiperidine-4-carboxylic acid
PubChem CID168975181
Molecular FormulaC22H22F3N3O4
Molecular Weight449.43 g/mol
Exact Mass449.16
IUPAC Name1-[3-(1-benzofuran-5-yl)-6-(4,4,4-trifluorobutyl)pyrazin-2-yl]-4-hydroxypiperidine-4-carboxylic acid
SMILESO=C(O)C1(O)CCN(c2nc(CCCC(F)(F)F)cnc2-c2ccc3occc3c2)CC1
InChIInChI=1S/C22H22F3N3O4/c23-22(24,25)6-1-2-16-13-26-18(15-3-4-17-14(12-15)5-11-32-17)19(27-16)28-9-7-21(31,8-10-28)20(29)30/h3-5,11-13,31H,1-2,6-10H2,(H,29,30)
InChIKeyZKMKSAYATSLVTM-UHFFFAOYSA-N
XLogP4.19
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-benzofuran-5-yl)-6-(4,4,4-trifluorobutyl)pyrazin-2-yl]-4-hydroxypiperidine-4-carboxylic acid?
The IUPAC name of 1-[3-(1-benzofuran-5-yl)-6-(4,4,4-trifluorobutyl)pyrazin-2-yl]-4-hydroxypiperidine-4-carboxylic acid (CID 168975181) is 1-[3-(1-benzofuran-5-yl)-6-(4,4,4-trifluorobutyl)pyrazin-2-yl]-4-hydroxypiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-(1-benzofuran-5-yl)-6-(4,4,4-trifluorobutyl)pyrazin-2-yl]-4-hydroxypiperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-(1-benzofuran-5-yl)-6-(4,4,4-trifluorobutyl)pyrazin-2-yl]-4-hydroxypiperidine-4-carboxylic acid is O=C(O)C1(O)CCN(c2nc(CCCC(F)(F)F)cnc2-c2ccc3occc3c2)CC1.
What is the InChIKey of 1-[3-(1-benzofuran-5-yl)-6-(4,4,4-trifluorobutyl)pyrazin-2-yl]-4-hydroxypiperidine-4-carboxylic acid?
The InChIKey is ZKMKSAYATSLVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O4/c23-22(24,25)6-1-2-16-13-26-18(15-3-4-17-14(12-15)5-11-32-17)19(27-16)28-9-7-21(31,8-10-28)20(29)30/h3-5,11-13,31H,1-2,6-10H2,(H,29,30).
What are the key properties of 1-[3-(1-benzofuran-5-yl)-6-(4,4,4-trifluorobutyl)pyrazin-2-yl]-4-hydroxypiperidine-4-carboxylic acid?
1-[3-(1-benzofuran-5-yl)-6-(4,4,4-trifluorobutyl)pyrazin-2-yl]-4-hydroxypiperidine-4-carboxylic acid has a molecular weight of 449.43 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-benzofuran-5-yl)-6-(4,4,4-trifluorobutyl)pyrazin-2-yl]-4-hydroxypiperidine-4-carboxylic acid is sourced from PubChem (CID 168975181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).