(3R)-2-[1-[6-fluoro-5-(trifluoromethyl)-1-benzofuran-3-yl]ethyl]-3-methyl-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione

C24H20F4N4O3 — CID 155513622

IUPAC(3R)-2-[1-[6-fluoro-5-(trifluoromethyl)-1-benzofuran-3-yl]ethyl]-3-methyl-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
SMILESCc1cn(-c2ccc3n(c2=O)C[C@@H](C)N(C(C)c2coc4cc(F)c(C(F)(F)F)cc24)C3=O)cn1
InChIInChI=1S/C24H20F4N4O3/c1-12-8-30(11-29-12)19-4-5-20-23(34)32(13(2)9-31(20)22(19)33)14(3)16-10-35-21-7-18(25)17(6-15(16)21)24(26,27)28/h4-8,10-11,13-14H,9H2,1-3H3/t13-,14?/m1/s1
InChIKeyAJGQYTFSOUXJGF-KWCCSABGSA-N
MW488.44 g/mol
LogP4.85
Rot. Bonds3

About (3R)-2-[1-[6-fluoro-5-(trifluoromethyl)-1-benzofuran-3-yl]ethyl]-3-methyl-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione

(3R)-2-[1-[6-fluoro-5-(trifluoromethyl)-1-benzofuran-3-yl]ethyl]-3-methyl-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione (PubChem CID 155513622) has the molecular formula C24H20F4N4O3 and a molecular weight of 488.44 g/mol. Its IUPAC name is (3R)-2-[1-[6-fluoro-5-(trifluoromethyl)-1-benzofuran-3-yl]ethyl]-3-methyl-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione.

Molecular Properties

Compound Name(3R)-2-[1-[6-fluoro-5-(trifluoromethyl)-1-benzofuran-3-yl]ethyl]-3-methyl-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
PubChem CID155513622
Molecular FormulaC24H20F4N4O3
Molecular Weight488.44 g/mol
Exact Mass488.15
IUPAC Name(3R)-2-[1-[6-fluoro-5-(trifluoromethyl)-1-benzofuran-3-yl]ethyl]-3-methyl-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
SMILESCc1cn(-c2ccc3n(c2=O)C[C@@H](C)N(C(C)c2coc4cc(F)c(C(F)(F)F)cc24)C3=O)cn1
InChIInChI=1S/C24H20F4N4O3/c1-12-8-30(11-29-12)19-4-5-20-23(34)32(13(2)9-31(20)22(19)33)14(3)16-10-35-21-7-18(25)17(6-15(16)21)24(26,27)28/h4-8,10-11,13-14H,9H2,1-3H3/t13-,14?/m1/s1
InChIKeyAJGQYTFSOUXJGF-KWCCSABGSA-N
XLogP4.85
TPSA73.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.44
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3R)-2-[1-[6-fluoro-5-(trifluoromethyl)-1-benzofuran-3-yl]ethyl]-3-methyl-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-2-[1-[6-fluoro-5-(trifluoromethyl)-1-benzofuran-3-yl]ethyl]-3-methyl-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?
The IUPAC name of (3R)-2-[1-[6-fluoro-5-(trifluoromethyl)-1-benzofuran-3-yl]ethyl]-3-methyl-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione (CID 155513622) is (3R)-2-[1-[6-fluoro-5-(trifluoromethyl)-1-benzofuran-3-yl]ethyl]-3-methyl-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione.
What is the SMILES notation for (3R)-2-[1-[6-fluoro-5-(trifluoromethyl)-1-benzofuran-3-yl]ethyl]-3-methyl-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?
The canonical SMILES for (3R)-2-[1-[6-fluoro-5-(trifluoromethyl)-1-benzofuran-3-yl]ethyl]-3-methyl-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione is Cc1cn(-c2ccc3n(c2=O)C[C@@H](C)N(C(C)c2coc4cc(F)c(C(F)(F)F)cc24)C3=O)cn1.
What is the InChIKey of (3R)-2-[1-[6-fluoro-5-(trifluoromethyl)-1-benzofuran-3-yl]ethyl]-3-methyl-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?
The InChIKey is AJGQYTFSOUXJGF-KWCCSABGSA-N. The full InChI is InChI=1S/C24H20F4N4O3/c1-12-8-30(11-29-12)19-4-5-20-23(34)32(13(2)9-31(20)22(19)33)14(3)16-10-35-21-7-18(25)17(6-15(16)21)24(26,27)28/h4-8,10-11,13-14H,9H2,1-3H3/t13-,14?/m1/s1.
What are the key properties of (3R)-2-[1-[6-fluoro-5-(trifluoromethyl)-1-benzofuran-3-yl]ethyl]-3-methyl-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?
(3R)-2-[1-[6-fluoro-5-(trifluoromethyl)-1-benzofuran-3-yl]ethyl]-3-methyl-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione has a molecular weight of 488.44 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[1-[6-fluoro-5-(trifluoromethyl)-1-benzofuran-3-yl]ethyl]-3-methyl-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione is sourced from PubChem (CID 155513622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).