1-[3-[4-(2-methoxyethylamino)phenyl]-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid

C22H27F3N4O3 — CID 168975186

IUPAC1-[3-[4-(2-methoxyethylamino)phenyl]-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid
SMILESCOCCNc1ccc(-c2ncc(CCC(F)(F)F)nc2N2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C22H27F3N4O3/c1-32-13-10-26-17-4-2-15(3-5-17)19-20(29-11-7-16(8-12-29)21(30)31)28-18(14-27-19)6-9-22(23,24)25/h2-5,14,16,26H,6-13H2,1H3,(H,30,31)
InChIKeyUPRLLOOAIPZMRO-UHFFFAOYSA-N
MW452.48 g/mol
LogP4.00
Rot. Bonds9

About 1-[3-[4-(2-methoxyethylamino)phenyl]-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid

1-[3-[4-(2-methoxyethylamino)phenyl]-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 168975186) has the molecular formula C22H27F3N4O3 and a molecular weight of 452.48 g/mol. Its IUPAC name is 1-[3-[4-(2-methoxyethylamino)phenyl]-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[4-(2-methoxyethylamino)phenyl]-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid
PubChem CID168975186
Molecular FormulaC22H27F3N4O3
Molecular Weight452.48 g/mol
Exact Mass452.20
IUPAC Name1-[3-[4-(2-methoxyethylamino)phenyl]-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid
SMILESCOCCNc1ccc(-c2ncc(CCC(F)(F)F)nc2N2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C22H27F3N4O3/c1-32-13-10-26-17-4-2-15(3-5-17)19-20(29-11-7-16(8-12-29)21(30)31)28-18(14-27-19)6-9-22(23,24)25/h2-5,14,16,26H,6-13H2,1H3,(H,30,31)
InChIKeyUPRLLOOAIPZMRO-UHFFFAOYSA-N
XLogP4.00
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2-methoxyethylamino)phenyl]-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-[4-(2-methoxyethylamino)phenyl]-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid (CID 168975186) is 1-[3-[4-(2-methoxyethylamino)phenyl]-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-[4-(2-methoxyethylamino)phenyl]-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-[4-(2-methoxyethylamino)phenyl]-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid is COCCNc1ccc(-c2ncc(CCC(F)(F)F)nc2N2CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 1-[3-[4-(2-methoxyethylamino)phenyl]-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is UPRLLOOAIPZMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N4O3/c1-32-13-10-26-17-4-2-15(3-5-17)19-20(29-11-7-16(8-12-29)21(30)31)28-18(14-27-19)6-9-22(23,24)25/h2-5,14,16,26H,6-13H2,1H3,(H,30,31).
What are the key properties of 1-[3-[4-(2-methoxyethylamino)phenyl]-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid?
1-[3-[4-(2-methoxyethylamino)phenyl]-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 452.48 g/mol, XLogP of 4.00, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(2-methoxyethylamino)phenyl]-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 168975186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).