2-[(1S)-1-[2,2-dimethyl-6-(trifluoromethoxy)chromen-4-yl]ethyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione

C26H25F3N4O4 — CID 118389909

About 2-[(1S)-1-[2,2-dimethyl-6-(trifluoromethoxy)chromen-4-yl]ethyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione

2-[(1S)-1-[2,2-dimethyl-6-(trifluoromethoxy)chromen-4-yl]ethyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione (PubChem CID 118389909) has the molecular formula C26H25F3N4O4 and a molecular weight of 514.50 g/mol. Its IUPAC name is 2-[(1S)-1-[2,2-dimethyl-6-(trifluoromethoxy)chromen-4-yl]ethyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione.

Molecular Properties

• Compound Name: 2-[(1S)-1-[2,2-dimethyl-6-(trifluoromethoxy)chromen-4-yl]ethyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
• PubChem CID: 118389909
• Molecular Formula: C26H25F3N4O4
• Molecular Weight: 514.50 g/mol
• Exact Mass: 514.18
• IUPAC Name: 2-[(1S)-1-[2,2-dimethyl-6-(trifluoromethoxy)chromen-4-yl]ethyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
• SMILES: Cc1cn(-c2ccc3n(c2=O)CCN([C@@H](C)C2=CC(C)(C)Oc4ccc(OC(F)(F)F)cc42)C3=O)cn1
• InChI: InChI=1S/C26H25F3N4O4/c1-15-13-31(14-30-15)20-6-7-21-24(35)32(9-10-33(21)23(20)34)16(2)19-12-25(3,4)37-22-8-5-17(11-18(19)22)36-26(27,28)29/h5-8,11-14,16H,9-10H2,1-4H3/t16-/m0/s1
• InChIKey: CMAFNOXNCQBGEM-INIZCTEOSA-N
• XLogP: 4.34
• TPSA: 78.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.50
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[2,2-dimethyl-6-(trifluoromethoxy)chromen-4-yl]ethyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?

The IUPAC name of 2-[(1S)-1-[2,2-dimethyl-6-(trifluoromethoxy)chromen-4-yl]ethyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione (CID 118389909) is 2-[(1S)-1-[2,2-dimethyl-6-(trifluoromethoxy)chromen-4-yl]ethyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione.

What is the SMILES notation for 2-[(1S)-1-[2,2-dimethyl-6-(trifluoromethoxy)chromen-4-yl]ethyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?

The canonical SMILES for 2-[(1S)-1-[2,2-dimethyl-6-(trifluoromethoxy)chromen-4-yl]ethyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione is Cc1cn(-c2ccc3n(c2=O)CCN([C@@H](C)C2=CC(C)(C)Oc4ccc(OC(F)(F)F)cc42)C3=O)cn1.

What is the InChIKey of 2-[(1S)-1-[2,2-dimethyl-6-(trifluoromethoxy)chromen-4-yl]ethyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?

The InChIKey is CMAFNOXNCQBGEM-INIZCTEOSA-N. The full InChI is InChI=1S/C26H25F3N4O4/c1-15-13-31(14-30-15)20-6-7-21-24(35)32(9-10-33(21)23(20)34)16(2)19-12-25(3,4)37-22-8-5-17(11-18(19)22)36-26(27,28)29/h5-8,11-14,16H,9-10H2,1-4H3/t16-/m0/s1.

What are the key properties of 2-[(1S)-1-[2,2-dimethyl-6-(trifluoromethoxy)chromen-4-yl]ethyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?

2-[(1S)-1-[2,2-dimethyl-6-(trifluoromethoxy)chromen-4-yl]ethyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione has a molecular weight of 514.50 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-[2,2-dimethyl-6-(trifluoromethoxy)chromen-4-yl]ethyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione is sourced from PubChem (CID 118389909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).