3,6-diethyl-5-[4-methoxy-2-(trifluoromethoxy)phenyl]-N-pentan-3-ylpyrazin-2-amine

C21H28F3N3O2 — CID 10223332

IUPAC3,6-diethyl-5-[4-methoxy-2-(trifluoromethoxy)phenyl]-N-pentan-3-ylpyrazin-2-amine
SMILESCCc1nc(-c2ccc(OC)cc2OC(F)(F)F)c(CC)nc1NC(CC)CC
InChIInChI=1S/C21H28F3N3O2/c1-6-13(7-2)25-20-17(9-4)26-19(16(8-3)27-20)15-11-10-14(28-5)12-18(15)29-21(22,23)24/h10-13H,6-9H2,1-5H3,(H,25,27)
InChIKeyUTJKWHBHHYMSMP-UHFFFAOYSA-N
MW411.47 g/mol
LogP5.78
Rot. Bonds9

About 3,6-diethyl-5-[4-methoxy-2-(trifluoromethoxy)phenyl]-N-pentan-3-ylpyrazin-2-amine

3,6-diethyl-5-[4-methoxy-2-(trifluoromethoxy)phenyl]-N-pentan-3-ylpyrazin-2-amine (PubChem CID 10223332) has the molecular formula C21H28F3N3O2 and a molecular weight of 411.47 g/mol. Its IUPAC name is 3,6-diethyl-5-[4-methoxy-2-(trifluoromethoxy)phenyl]-N-pentan-3-ylpyrazin-2-amine.

Molecular Properties

Compound Name3,6-diethyl-5-[4-methoxy-2-(trifluoromethoxy)phenyl]-N-pentan-3-ylpyrazin-2-amine
PubChem CID10223332
Molecular FormulaC21H28F3N3O2
Molecular Weight411.47 g/mol
Exact Mass411.21
IUPAC Name3,6-diethyl-5-[4-methoxy-2-(trifluoromethoxy)phenyl]-N-pentan-3-ylpyrazin-2-amine
SMILESCCc1nc(-c2ccc(OC)cc2OC(F)(F)F)c(CC)nc1NC(CC)CC
InChIInChI=1S/C21H28F3N3O2/c1-6-13(7-2)25-20-17(9-4)26-19(16(8-3)27-20)15-11-10-14(28-5)12-18(15)29-21(22,23)24/h10-13H,6-9H2,1-5H3,(H,25,27)
InChIKeyUTJKWHBHHYMSMP-UHFFFAOYSA-N
XLogP5.78
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.47
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,6-diethyl-5-[4-methoxy-2-(trifluoromethoxy)phenyl]-N-pentan-3-ylpyrazin-2-amine?
The IUPAC name of 3,6-diethyl-5-[4-methoxy-2-(trifluoromethoxy)phenyl]-N-pentan-3-ylpyrazin-2-amine (CID 10223332) is 3,6-diethyl-5-[4-methoxy-2-(trifluoromethoxy)phenyl]-N-pentan-3-ylpyrazin-2-amine.
What is the SMILES notation for 3,6-diethyl-5-[4-methoxy-2-(trifluoromethoxy)phenyl]-N-pentan-3-ylpyrazin-2-amine?
The canonical SMILES for 3,6-diethyl-5-[4-methoxy-2-(trifluoromethoxy)phenyl]-N-pentan-3-ylpyrazin-2-amine is CCc1nc(-c2ccc(OC)cc2OC(F)(F)F)c(CC)nc1NC(CC)CC.
What is the InChIKey of 3,6-diethyl-5-[4-methoxy-2-(trifluoromethoxy)phenyl]-N-pentan-3-ylpyrazin-2-amine?
The InChIKey is UTJKWHBHHYMSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N3O2/c1-6-13(7-2)25-20-17(9-4)26-19(16(8-3)27-20)15-11-10-14(28-5)12-18(15)29-21(22,23)24/h10-13H,6-9H2,1-5H3,(H,25,27).
What are the key properties of 3,6-diethyl-5-[4-methoxy-2-(trifluoromethoxy)phenyl]-N-pentan-3-ylpyrazin-2-amine?
3,6-diethyl-5-[4-methoxy-2-(trifluoromethoxy)phenyl]-N-pentan-3-ylpyrazin-2-amine has a molecular weight of 411.47 g/mol, XLogP of 5.78, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diethyl-5-[4-methoxy-2-(trifluoromethoxy)phenyl]-N-pentan-3-ylpyrazin-2-amine is sourced from PubChem (CID 10223332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).