2-amino-3-[3-(4-methoxyphenyl)propyl]-5,5-diphenylimidazol-4-one;2,2,2-trifluoroacetic acid

C27H26F3N3O4 — CID 44530174

IUPAC2-amino-3-[3-(4-methoxyphenyl)propyl]-5,5-diphenylimidazol-4-one;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CCCN2C(=O)C(c3ccccc3)(c3ccccc3)N=C2N)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H25N3O2.C2HF3O2/c1-30-22-16-14-19(15-17-22)9-8-18-28-23(29)25(27-24(28)26,20-10-4-2-5-11-20)21-12-6-3-7-13-21;3-2(4,5)1(6)7/h2-7,10-17H,8-9,18H2,1H3,(H2,26,27);(H,6,7)
InChIKeyCJFHWCHKWSIABI-UHFFFAOYSA-N
MW513.52 g/mol
LogP4.36
Rot. Bonds7

About 2-amino-3-[3-(4-methoxyphenyl)propyl]-5,5-diphenylimidazol-4-one;2,2,2-trifluoroacetic acid

2-amino-3-[3-(4-methoxyphenyl)propyl]-5,5-diphenylimidazol-4-one;2,2,2-trifluoroacetic acid (PubChem CID 44530174) has the molecular formula C27H26F3N3O4 and a molecular weight of 513.52 g/mol. Its IUPAC name is 2-amino-3-[3-(4-methoxyphenyl)propyl]-5,5-diphenylimidazol-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-amino-3-[3-(4-methoxyphenyl)propyl]-5,5-diphenylimidazol-4-one;2,2,2-trifluoroacetic acid
PubChem CID44530174
Molecular FormulaC27H26F3N3O4
Molecular Weight513.52 g/mol
Exact Mass513.19
IUPAC Name2-amino-3-[3-(4-methoxyphenyl)propyl]-5,5-diphenylimidazol-4-one;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CCCN2C(=O)C(c3ccccc3)(c3ccccc3)N=C2N)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H25N3O2.C2HF3O2/c1-30-22-16-14-19(15-17-22)9-8-18-28-23(29)25(27-24(28)26,20-10-4-2-5-11-20)21-12-6-3-7-13-21;3-2(4,5)1(6)7/h2-7,10-17H,8-9,18H2,1H3,(H2,26,27);(H,6,7)
InChIKeyCJFHWCHKWSIABI-UHFFFAOYSA-N
XLogP4.36
TPSA105.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.52
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[3-(4-methoxyphenyl)propyl]-5,5-diphenylimidazol-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-amino-3-[3-(4-methoxyphenyl)propyl]-5,5-diphenylimidazol-4-one;2,2,2-trifluoroacetic acid (CID 44530174) is 2-amino-3-[3-(4-methoxyphenyl)propyl]-5,5-diphenylimidazol-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-amino-3-[3-(4-methoxyphenyl)propyl]-5,5-diphenylimidazol-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-amino-3-[3-(4-methoxyphenyl)propyl]-5,5-diphenylimidazol-4-one;2,2,2-trifluoroacetic acid is COc1ccc(CCCN2C(=O)C(c3ccccc3)(c3ccccc3)N=C2N)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-amino-3-[3-(4-methoxyphenyl)propyl]-5,5-diphenylimidazol-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is CJFHWCHKWSIABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2.C2HF3O2/c1-30-22-16-14-19(15-17-22)9-8-18-28-23(29)25(27-24(28)26,20-10-4-2-5-11-20)21-12-6-3-7-13-21;3-2(4,5)1(6)7/h2-7,10-17H,8-9,18H2,1H3,(H2,26,27);(H,6,7).
What are the key properties of 2-amino-3-[3-(4-methoxyphenyl)propyl]-5,5-diphenylimidazol-4-one;2,2,2-trifluoroacetic acid?
2-amino-3-[3-(4-methoxyphenyl)propyl]-5,5-diphenylimidazol-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 513.52 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[3-(4-methoxyphenyl)propyl]-5,5-diphenylimidazol-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44530174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).