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

C28H28F3N3O4 — CID 44530206

IUPAC2-amino-3-[4-(4-methoxyphenyl)butyl]-5,5-diphenylimidazol-4-one;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CCCCN2C(=O)C(c3ccccc3)(c3ccccc3)N=C2N)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H27N3O2.C2HF3O2/c1-31-23-17-15-20(16-18-23)10-8-9-19-29-24(30)26(28-25(29)27,21-11-4-2-5-12-21)22-13-6-3-7-14-22;3-2(4,5)1(6)7/h2-7,11-18H,8-10,19H2,1H3,(H2,27,28);(H,6,7)
InChIKeySBOVXHNDNKQRGY-UHFFFAOYSA-N
MW527.54 g/mol
LogP4.75
Rot. Bonds8

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

2-amino-3-[4-(4-methoxyphenyl)butyl]-5,5-diphenylimidazol-4-one;2,2,2-trifluoroacetic acid (PubChem CID 44530206) has the molecular formula C28H28F3N3O4 and a molecular weight of 527.54 g/mol. Its IUPAC name is 2-amino-3-[4-(4-methoxyphenyl)butyl]-5,5-diphenylimidazol-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-amino-3-[4-(4-methoxyphenyl)butyl]-5,5-diphenylimidazol-4-one;2,2,2-trifluoroacetic acid
PubChem CID44530206
Molecular FormulaC28H28F3N3O4
Molecular Weight527.54 g/mol
Exact Mass527.20
IUPAC Name2-amino-3-[4-(4-methoxyphenyl)butyl]-5,5-diphenylimidazol-4-one;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CCCCN2C(=O)C(c3ccccc3)(c3ccccc3)N=C2N)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H27N3O2.C2HF3O2/c1-31-23-17-15-20(16-18-23)10-8-9-19-29-24(30)26(28-25(29)27,21-11-4-2-5-12-21)22-13-6-3-7-14-22;3-2(4,5)1(6)7/h2-7,11-18H,8-10,19H2,1H3,(H2,27,28);(H,6,7)
InChIKeySBOVXHNDNKQRGY-UHFFFAOYSA-N
XLogP4.75
TPSA105.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.54
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-(4-methoxyphenyl)butyl]-5,5-diphenylimidazol-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-amino-3-[4-(4-methoxyphenyl)butyl]-5,5-diphenylimidazol-4-one;2,2,2-trifluoroacetic acid (CID 44530206) is 2-amino-3-[4-(4-methoxyphenyl)butyl]-5,5-diphenylimidazol-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-amino-3-[4-(4-methoxyphenyl)butyl]-5,5-diphenylimidazol-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-amino-3-[4-(4-methoxyphenyl)butyl]-5,5-diphenylimidazol-4-one;2,2,2-trifluoroacetic acid is COc1ccc(CCCCN2C(=O)C(c3ccccc3)(c3ccccc3)N=C2N)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-amino-3-[4-(4-methoxyphenyl)butyl]-5,5-diphenylimidazol-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is SBOVXHNDNKQRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2.C2HF3O2/c1-31-23-17-15-20(16-18-23)10-8-9-19-29-24(30)26(28-25(29)27,21-11-4-2-5-12-21)22-13-6-3-7-14-22;3-2(4,5)1(6)7/h2-7,11-18H,8-10,19H2,1H3,(H2,27,28);(H,6,7).
What are the key properties of 2-amino-3-[4-(4-methoxyphenyl)butyl]-5,5-diphenylimidazol-4-one;2,2,2-trifluoroacetic acid?
2-amino-3-[4-(4-methoxyphenyl)butyl]-5,5-diphenylimidazol-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 527.54 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-(4-methoxyphenyl)butyl]-5,5-diphenylimidazol-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44530206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).