[4-[5-amino-7-[3-(3-methylphenyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] trifluoromethanesulfonate

C25H21F3N4O3S — CID 143594445

IUPAC[4-[5-amino-7-[3-(3-methylphenyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] trifluoromethanesulfonate
SMILESCc1cccc(-c2cccc(C3(c4ccc(OS(=O)(=O)C(F)(F)F)cc4)N=C(N)N4CCN=C43)c2)c1
InChIInChI=1S/C25H21F3N4O3S/c1-16-4-2-5-17(14-16)18-6-3-7-20(15-18)24(22-30-12-13-32(22)23(29)31-24)19-8-10-21(11-9-19)35-36(33,34)25(26,27)28/h2-11,14-15H,12-13H2,1H3,(H2,29,31)
InChIKeyUZBSWFPCBWRYSU-UHFFFAOYSA-N
MW514.53 g/mol
LogP4.18
Rot. Bonds5

About [4-[5-amino-7-[3-(3-methylphenyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] trifluoromethanesulfonate

[4-[5-amino-7-[3-(3-methylphenyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] trifluoromethanesulfonate (PubChem CID 143594445) has the molecular formula C25H21F3N4O3S and a molecular weight of 514.53 g/mol. Its IUPAC name is [4-[5-amino-7-[3-(3-methylphenyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[5-amino-7-[3-(3-methylphenyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] trifluoromethanesulfonate
PubChem CID143594445
Molecular FormulaC25H21F3N4O3S
Molecular Weight514.53 g/mol
Exact Mass514.13
IUPAC Name[4-[5-amino-7-[3-(3-methylphenyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] trifluoromethanesulfonate
SMILESCc1cccc(-c2cccc(C3(c4ccc(OS(=O)(=O)C(F)(F)F)cc4)N=C(N)N4CCN=C43)c2)c1
InChIInChI=1S/C25H21F3N4O3S/c1-16-4-2-5-17(14-16)18-6-3-7-20(15-18)24(22-30-12-13-32(22)23(29)31-24)19-8-10-21(11-9-19)35-36(33,34)25(26,27)28/h2-11,14-15H,12-13H2,1H3,(H2,29,31)
InChIKeyUZBSWFPCBWRYSU-UHFFFAOYSA-N
XLogP4.18
TPSA97.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.53
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[5-amino-7-[3-(3-methylphenyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[5-amino-7-[3-(3-methylphenyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] trifluoromethanesulfonate (CID 143594445) is [4-[5-amino-7-[3-(3-methylphenyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[5-amino-7-[3-(3-methylphenyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[5-amino-7-[3-(3-methylphenyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] trifluoromethanesulfonate is Cc1cccc(-c2cccc(C3(c4ccc(OS(=O)(=O)C(F)(F)F)cc4)N=C(N)N4CCN=C43)c2)c1.
What is the InChIKey of [4-[5-amino-7-[3-(3-methylphenyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] trifluoromethanesulfonate?
The InChIKey is UZBSWFPCBWRYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O3S/c1-16-4-2-5-17(14-16)18-6-3-7-20(15-18)24(22-30-12-13-32(22)23(29)31-24)19-8-10-21(11-9-19)35-36(33,34)25(26,27)28/h2-11,14-15H,12-13H2,1H3,(H2,29,31).
What are the key properties of [4-[5-amino-7-[3-(3-methylphenyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] trifluoromethanesulfonate?
[4-[5-amino-7-[3-(3-methylphenyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 514.53 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-amino-7-[3-(3-methylphenyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 143594445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).