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

C21H28F3N3O — CID 10178818

IUPAC3,6-diethyl-5-[2-methoxy-4-(trifluoromethyl)phenyl]-N-pentan-3-ylpyrazin-2-amine
SMILESCCc1nc(-c2ccc(C(F)(F)F)cc2OC)c(CC)nc1NC(CC)CC
InChIInChI=1S/C21H28F3N3O/c1-6-14(7-2)25-20-17(9-4)26-19(16(8-3)27-20)15-11-10-13(21(22,23)24)12-18(15)28-5/h10-12,14H,6-9H2,1-5H3,(H,25,27)
InChIKeyHFUMVSYUZMZPHJ-UHFFFAOYSA-N
MW395.47 g/mol
LogP5.90
Rot. Bonds8

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

3,6-diethyl-5-[2-methoxy-4-(trifluoromethyl)phenyl]-N-pentan-3-ylpyrazin-2-amine (PubChem CID 10178818) has the molecular formula C21H28F3N3O and a molecular weight of 395.47 g/mol. Its IUPAC name is 3,6-diethyl-5-[2-methoxy-4-(trifluoromethyl)phenyl]-N-pentan-3-ylpyrazin-2-amine.

Molecular Properties

Compound Name3,6-diethyl-5-[2-methoxy-4-(trifluoromethyl)phenyl]-N-pentan-3-ylpyrazin-2-amine
PubChem CID10178818
Molecular FormulaC21H28F3N3O
Molecular Weight395.47 g/mol
Exact Mass395.22
IUPAC Name3,6-diethyl-5-[2-methoxy-4-(trifluoromethyl)phenyl]-N-pentan-3-ylpyrazin-2-amine
SMILESCCc1nc(-c2ccc(C(F)(F)F)cc2OC)c(CC)nc1NC(CC)CC
InChIInChI=1S/C21H28F3N3O/c1-6-14(7-2)25-20-17(9-4)26-19(16(8-3)27-20)15-11-10-13(21(22,23)24)12-18(15)28-5/h10-12,14H,6-9H2,1-5H3,(H,25,27)
InChIKeyHFUMVSYUZMZPHJ-UHFFFAOYSA-N
XLogP5.90
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.47
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,6-diethyl-5-[2-methoxy-4-(trifluoromethyl)phenyl]-N-pentan-3-ylpyrazin-2-amine?
The IUPAC name of 3,6-diethyl-5-[2-methoxy-4-(trifluoromethyl)phenyl]-N-pentan-3-ylpyrazin-2-amine (CID 10178818) is 3,6-diethyl-5-[2-methoxy-4-(trifluoromethyl)phenyl]-N-pentan-3-ylpyrazin-2-amine.
What is the SMILES notation for 3,6-diethyl-5-[2-methoxy-4-(trifluoromethyl)phenyl]-N-pentan-3-ylpyrazin-2-amine?
The canonical SMILES for 3,6-diethyl-5-[2-methoxy-4-(trifluoromethyl)phenyl]-N-pentan-3-ylpyrazin-2-amine is CCc1nc(-c2ccc(C(F)(F)F)cc2OC)c(CC)nc1NC(CC)CC.
What is the InChIKey of 3,6-diethyl-5-[2-methoxy-4-(trifluoromethyl)phenyl]-N-pentan-3-ylpyrazin-2-amine?
The InChIKey is HFUMVSYUZMZPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N3O/c1-6-14(7-2)25-20-17(9-4)26-19(16(8-3)27-20)15-11-10-13(21(22,23)24)12-18(15)28-5/h10-12,14H,6-9H2,1-5H3,(H,25,27).
What are the key properties of 3,6-diethyl-5-[2-methoxy-4-(trifluoromethyl)phenyl]-N-pentan-3-ylpyrazin-2-amine?
3,6-diethyl-5-[2-methoxy-4-(trifluoromethyl)phenyl]-N-pentan-3-ylpyrazin-2-amine has a molecular weight of 395.47 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diethyl-5-[2-methoxy-4-(trifluoromethyl)phenyl]-N-pentan-3-ylpyrazin-2-amine is sourced from PubChem (CID 10178818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).