2-amino-5-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]-3-(3-phenylpropyl)imidazol-4-one;2,2,2-trifluoroacetic acid

C28H27F4N3O4 — CID 44530117

IUPAC2-amino-5-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]-3-(3-phenylpropyl)imidazol-4-one;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CC2(c3ccc(F)cc3)N=C(N)N(CCCc3ccccc3)C2=O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H26FN3O2.C2HF3O2/c1-32-23-15-9-20(10-16-23)18-26(21-11-13-22(27)14-12-21)24(31)30(25(28)29-26)17-5-8-19-6-3-2-4-7-19;3-2(4,5)1(6)7/h2-4,6-7,9-16H,5,8,17-18H2,1H3,(H2,28,29);(H,6,7)
InChIKeyPTWWOPQHPVNGJH-UHFFFAOYSA-N
MW545.53 g/mol
LogP4.70
Rot. Bonds8

About 2-amino-5-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]-3-(3-phenylpropyl)imidazol-4-one;2,2,2-trifluoroacetic acid

2-amino-5-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]-3-(3-phenylpropyl)imidazol-4-one;2,2,2-trifluoroacetic acid (PubChem CID 44530117) has the molecular formula C28H27F4N3O4 and a molecular weight of 545.53 g/mol. Its IUPAC name is 2-amino-5-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]-3-(3-phenylpropyl)imidazol-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-amino-5-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]-3-(3-phenylpropyl)imidazol-4-one;2,2,2-trifluoroacetic acid
PubChem CID44530117
Molecular FormulaC28H27F4N3O4
Molecular Weight545.53 g/mol
Exact Mass545.19
IUPAC Name2-amino-5-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]-3-(3-phenylpropyl)imidazol-4-one;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CC2(c3ccc(F)cc3)N=C(N)N(CCCc3ccccc3)C2=O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H26FN3O2.C2HF3O2/c1-32-23-15-9-20(10-16-23)18-26(21-11-13-22(27)14-12-21)24(31)30(25(28)29-26)17-5-8-19-6-3-2-4-7-19;3-2(4,5)1(6)7/h2-4,6-7,9-16H,5,8,17-18H2,1H3,(H2,28,29);(H,6,7)
InChIKeyPTWWOPQHPVNGJH-UHFFFAOYSA-N
XLogP4.70
TPSA105.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.53
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]-3-(3-phenylpropyl)imidazol-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-amino-5-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]-3-(3-phenylpropyl)imidazol-4-one;2,2,2-trifluoroacetic acid (CID 44530117) is 2-amino-5-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]-3-(3-phenylpropyl)imidazol-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-amino-5-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]-3-(3-phenylpropyl)imidazol-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-amino-5-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]-3-(3-phenylpropyl)imidazol-4-one;2,2,2-trifluoroacetic acid is COc1ccc(CC2(c3ccc(F)cc3)N=C(N)N(CCCc3ccccc3)C2=O)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-amino-5-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]-3-(3-phenylpropyl)imidazol-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is PTWWOPQHPVNGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O2.C2HF3O2/c1-32-23-15-9-20(10-16-23)18-26(21-11-13-22(27)14-12-21)24(31)30(25(28)29-26)17-5-8-19-6-3-2-4-7-19;3-2(4,5)1(6)7/h2-4,6-7,9-16H,5,8,17-18H2,1H3,(H2,28,29);(H,6,7).
What are the key properties of 2-amino-5-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]-3-(3-phenylpropyl)imidazol-4-one;2,2,2-trifluoroacetic acid?
2-amino-5-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]-3-(3-phenylpropyl)imidazol-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 545.53 g/mol, XLogP of 4.70, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]-3-(3-phenylpropyl)imidazol-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44530117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).