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

C24H18ClF3N4O3S — CID 24992360

IUPAC[4-[5-amino-7-[3-(3-chlorophenyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] trifluoromethanesulfonate
SMILESNC1=NC(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)(c2cccc(-c3cccc(Cl)c3)c2)C2=NCCN12
InChIInChI=1S/C24H18ClF3N4O3S/c25-19-6-2-4-16(14-19)15-3-1-5-18(13-15)23(21-30-11-12-32(21)22(29)31-23)17-7-9-20(10-8-17)35-36(33,34)24(26,27)28/h1-10,13-14H,11-12H2,(H2,29,31)
InChIKeyGCJSVISARQIUKA-UHFFFAOYSA-N
MW534.95 g/mol
LogP4.52
Rot. Bonds5

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

[4-[5-amino-7-[3-(3-chlorophenyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] trifluoromethanesulfonate (PubChem CID 24992360) has the molecular formula C24H18ClF3N4O3S and a molecular weight of 534.95 g/mol. Its IUPAC name is [4-[5-amino-7-[3-(3-chlorophenyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[5-amino-7-[3-(3-chlorophenyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] trifluoromethanesulfonate
PubChem CID24992360
Molecular FormulaC24H18ClF3N4O3S
Molecular Weight534.95 g/mol
Exact Mass534.07
IUPAC Name[4-[5-amino-7-[3-(3-chlorophenyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] trifluoromethanesulfonate
SMILESNC1=NC(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)(c2cccc(-c3cccc(Cl)c3)c2)C2=NCCN12
InChIInChI=1S/C24H18ClF3N4O3S/c25-19-6-2-4-16(14-19)15-3-1-5-18(13-15)23(21-30-11-12-32(21)22(29)31-23)17-7-9-20(10-8-17)35-36(33,34)24(26,27)28/h1-10,13-14H,11-12H2,(H2,29,31)
InChIKeyGCJSVISARQIUKA-UHFFFAOYSA-N
XLogP4.52
TPSA97.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.95
LogP ≤ 54.52
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-chlorophenyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[5-amino-7-[3-(3-chlorophenyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] trifluoromethanesulfonate (CID 24992360) is [4-[5-amino-7-[3-(3-chlorophenyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[5-amino-7-[3-(3-chlorophenyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[5-amino-7-[3-(3-chlorophenyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] trifluoromethanesulfonate is NC1=NC(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)(c2cccc(-c3cccc(Cl)c3)c2)C2=NCCN12.
What is the InChIKey of [4-[5-amino-7-[3-(3-chlorophenyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] trifluoromethanesulfonate?
The InChIKey is GCJSVISARQIUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF3N4O3S/c25-19-6-2-4-16(14-19)15-3-1-5-18(13-15)23(21-30-11-12-32(21)22(29)31-23)17-7-9-20(10-8-17)35-36(33,34)24(26,27)28/h1-10,13-14H,11-12H2,(H2,29,31).
What are the key properties of [4-[5-amino-7-[3-(3-chlorophenyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] trifluoromethanesulfonate?
[4-[5-amino-7-[3-(3-chlorophenyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 534.95 g/mol, XLogP of 4.52, 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-chlorophenyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 24992360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).