4-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-7,8-dihydro-4aH-pyrido[3,4-b]pyrazine

C17H18F3N3 — CID 91613747

IUPAC4-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-7,8-dihydro-4aH-pyrido[3,4-b]pyrazine
SMILESCC(C)N1C=CN=C2CCN=C(c3ccc(C(F)(F)F)cc3)C21
InChIInChI=1S/C17H18F3N3/c1-11(2)23-10-9-21-14-7-8-22-15(16(14)23)12-3-5-13(6-4-12)17(18,19)20/h3-6,9-11,16H,7-8H2,1-2H3
InChIKeyXCJRBNVUWCEBSG-UHFFFAOYSA-N
MW321.35 g/mol
LogP3.90
Rot. Bonds2

About 4-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-7,8-dihydro-4aH-pyrido[3,4-b]pyrazine

4-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-7,8-dihydro-4aH-pyrido[3,4-b]pyrazine (PubChem CID 91613747) has the molecular formula C17H18F3N3 and a molecular weight of 321.35 g/mol. Its IUPAC name is 4-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-7,8-dihydro-4aH-pyrido[3,4-b]pyrazine.

Molecular Properties

Compound Name4-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-7,8-dihydro-4aH-pyrido[3,4-b]pyrazine
PubChem CID91613747
Molecular FormulaC17H18F3N3
Molecular Weight321.35 g/mol
Exact Mass321.15
IUPAC Name4-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-7,8-dihydro-4aH-pyrido[3,4-b]pyrazine
SMILESCC(C)N1C=CN=C2CCN=C(c3ccc(C(F)(F)F)cc3)C21
InChIInChI=1S/C17H18F3N3/c1-11(2)23-10-9-21-14-7-8-22-15(16(14)23)12-3-5-13(6-4-12)17(18,19)20/h3-6,9-11,16H,7-8H2,1-2H3
InChIKeyXCJRBNVUWCEBSG-UHFFFAOYSA-N
XLogP3.90
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-7,8-dihydro-4aH-pyrido[3,4-b]pyrazine?
The IUPAC name of 4-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-7,8-dihydro-4aH-pyrido[3,4-b]pyrazine (CID 91613747) is 4-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-7,8-dihydro-4aH-pyrido[3,4-b]pyrazine.
What is the SMILES notation for 4-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-7,8-dihydro-4aH-pyrido[3,4-b]pyrazine?
The canonical SMILES for 4-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-7,8-dihydro-4aH-pyrido[3,4-b]pyrazine is CC(C)N1C=CN=C2CCN=C(c3ccc(C(F)(F)F)cc3)C21.
What is the InChIKey of 4-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-7,8-dihydro-4aH-pyrido[3,4-b]pyrazine?
The InChIKey is XCJRBNVUWCEBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3/c1-11(2)23-10-9-21-14-7-8-22-15(16(14)23)12-3-5-13(6-4-12)17(18,19)20/h3-6,9-11,16H,7-8H2,1-2H3.
What are the key properties of 4-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-7,8-dihydro-4aH-pyrido[3,4-b]pyrazine?
4-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-7,8-dihydro-4aH-pyrido[3,4-b]pyrazine has a molecular weight of 321.35 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-7,8-dihydro-4aH-pyrido[3,4-b]pyrazine is sourced from PubChem (CID 91613747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).