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

C26H22ClF3N4O5S — CID 24992359

IUPACacetic acid;[4-[5-amino-7-[3-(3-chlorophenyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] trifluoromethanesulfonate
SMILESCC(=O)O.NC1=NC(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)(c2cccc(-c3cccc(Cl)c3)c2)C2=NCCN12
InChIInChI=1S/C24H18ClF3N4O3S.C2H4O2/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;1-2(3)4/h1-10,13-14H,11-12H2,(H2,29,31);1H3,(H,3,4)
InChIKeyHKGPLZXCQBKFGA-UHFFFAOYSA-N
MW595.00 g/mol
LogP4.61
Rot. Bonds5

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

acetic acid;[4-[5-amino-7-[3-(3-chlorophenyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] trifluoromethanesulfonate (PubChem CID 24992359) has the molecular formula C26H22ClF3N4O5S and a molecular weight of 595.00 g/mol. Its IUPAC name is acetic acid;[4-[5-amino-7-[3-(3-chlorophenyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Nameacetic acid;[4-[5-amino-7-[3-(3-chlorophenyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] trifluoromethanesulfonate
PubChem CID24992359
Molecular FormulaC26H22ClF3N4O5S
Molecular Weight595.00 g/mol
Exact Mass594.10
IUPAC Nameacetic acid;[4-[5-amino-7-[3-(3-chlorophenyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] trifluoromethanesulfonate
SMILESCC(=O)O.NC1=NC(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)(c2cccc(-c3cccc(Cl)c3)c2)C2=NCCN12
InChIInChI=1S/C24H18ClF3N4O3S.C2H4O2/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;1-2(3)4/h1-10,13-14H,11-12H2,(H2,29,31);1H3,(H,3,4)
InChIKeyHKGPLZXCQBKFGA-UHFFFAOYSA-N
XLogP4.61
TPSA134.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.00
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 acetic acid;[4-[5-amino-7-[3-(3-chlorophenyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] trifluoromethanesulfonate?
The IUPAC name of acetic acid;[4-[5-amino-7-[3-(3-chlorophenyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] trifluoromethanesulfonate (CID 24992359) is acetic acid;[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 acetic acid;[4-[5-amino-7-[3-(3-chlorophenyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for acetic acid;[4-[5-amino-7-[3-(3-chlorophenyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] trifluoromethanesulfonate is CC(=O)O.NC1=NC(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)(c2cccc(-c3cccc(Cl)c3)c2)C2=NCCN12.
What is the InChIKey of acetic acid;[4-[5-amino-7-[3-(3-chlorophenyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] trifluoromethanesulfonate?
The InChIKey is HKGPLZXCQBKFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF3N4O3S.C2H4O2/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;1-2(3)4/h1-10,13-14H,11-12H2,(H2,29,31);1H3,(H,3,4).
What are the key properties of acetic acid;[4-[5-amino-7-[3-(3-chlorophenyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] trifluoromethanesulfonate?
acetic acid;[4-[5-amino-7-[3-(3-chlorophenyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 595.00 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;[4-[5-amino-7-[3-(3-chlorophenyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 24992359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).