8-methyl-6-[1-[(1-methylcyclobutyl)amino]ethyl]-3-[3-[2,2,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]chromen-4-one

C28H29F3N4O2 — CID 170270260

About 8-methyl-6-[1-[(1-methylcyclobutyl)amino]ethyl]-3-[3-[2,2,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]chromen-4-one

8-methyl-6-[1-[(1-methylcyclobutyl)amino]ethyl]-3-[3-[2,2,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]chromen-4-one (PubChem CID 170270260) has the molecular formula C28H29F3N4O2 and a molecular weight of 510.56 g/mol. Its IUPAC name is 8-methyl-6-[1-[(1-methylcyclobutyl)amino]ethyl]-3-[3-[2,2,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]chromen-4-one.

Molecular Properties

• Compound Name: 8-methyl-6-[1-[(1-methylcyclobutyl)amino]ethyl]-3-[3-[2,2,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]chromen-4-one
• PubChem CID: 170270260
• Molecular Formula: C28H29F3N4O2
• Molecular Weight: 510.56 g/mol
• Exact Mass: 510.22
• IUPAC Name: 8-methyl-6-[1-[(1-methylcyclobutyl)amino]ethyl]-3-[3-[2,2,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]chromen-4-one
• SMILES: Cc1cc(C(C)NC2(C)CCC2)cc2c(=O)c(-c3cccc(C(c4nncn4C)C(F)(F)F)c3)coc12
• InChI: InChI=1S/C28H29F3N4O2/c1-16-11-20(17(2)33-27(3)9-6-10-27)13-21-24(36)22(14-37-25(16)21)18-7-5-8-19(12-18)23(28(29,30)31)26-34-32-15-35(26)4/h5,7-8,11-15,17,23,33H,6,9-10H2,1-4H3
• InChIKey: ZVASVWGKEKAUSW-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 72.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.56
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-methyl-6-[1-[(1-methylcyclobutyl)amino]ethyl]-3-[3-[2,2,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]chromen-4-one?

The IUPAC name of 8-methyl-6-[1-[(1-methylcyclobutyl)amino]ethyl]-3-[3-[2,2,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]chromen-4-one (CID 170270260) is 8-methyl-6-[1-[(1-methylcyclobutyl)amino]ethyl]-3-[3-[2,2,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]chromen-4-one.

What is the SMILES notation for 8-methyl-6-[1-[(1-methylcyclobutyl)amino]ethyl]-3-[3-[2,2,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]chromen-4-one?

The canonical SMILES for 8-methyl-6-[1-[(1-methylcyclobutyl)amino]ethyl]-3-[3-[2,2,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]chromen-4-one is Cc1cc(C(C)NC2(C)CCC2)cc2c(=O)c(-c3cccc(C(c4nncn4C)C(F)(F)F)c3)coc12.

What is the InChIKey of 8-methyl-6-[1-[(1-methylcyclobutyl)amino]ethyl]-3-[3-[2,2,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]chromen-4-one?

The InChIKey is ZVASVWGKEKAUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N4O2/c1-16-11-20(17(2)33-27(3)9-6-10-27)13-21-24(36)22(14-37-25(16)21)18-7-5-8-19(12-18)23(28(29,30)31)26-34-32-15-35(26)4/h5,7-8,11-15,17,23,33H,6,9-10H2,1-4H3.

What are the key properties of 8-methyl-6-[1-[(1-methylcyclobutyl)amino]ethyl]-3-[3-[2,2,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]chromen-4-one?

8-methyl-6-[1-[(1-methylcyclobutyl)amino]ethyl]-3-[3-[2,2,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]chromen-4-one has a molecular weight of 510.56 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-methyl-6-[1-[(1-methylcyclobutyl)amino]ethyl]-3-[3-[2,2,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]chromen-4-one is sourced from PubChem (CID 170270260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).