(4R,5R)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-5-[2-hydroxy-4-(3-hydroxyphenyl)phenyl]-1-(4-phenylphenyl)imidazolidin-2-one

C36H31FN2O4 — CID 25054955

IUPAC(4R,5R)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-5-[2-hydroxy-4-(3-hydroxyphenyl)phenyl]-1-(4-phenylphenyl)imidazolidin-2-one
SMILESO=C1N[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(-c3cccc(O)c3)cc2O)N1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C36H31FN2O4/c37-28-14-9-25(10-15-28)33(41)20-19-32-35(31-18-13-27(22-34(31)42)26-7-4-8-30(40)21-26)39(36(43)38-32)29-16-11-24(12-17-29)23-5-2-1-3-6-23/h1-18,21-22,32-33,35,40-42H,19-20H2,(H,38,43)/t32-,33+,35-/m1/s1
InChIKeyQWFNACUYCMYGJJ-RDUMUFLSSA-N
MW574.65 g/mol
LogP7.72
Rot. Bonds8

About (4R,5R)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-5-[2-hydroxy-4-(3-hydroxyphenyl)phenyl]-1-(4-phenylphenyl)imidazolidin-2-one

(4R,5R)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-5-[2-hydroxy-4-(3-hydroxyphenyl)phenyl]-1-(4-phenylphenyl)imidazolidin-2-one (PubChem CID 25054955) has the molecular formula C36H31FN2O4 and a molecular weight of 574.65 g/mol. Its IUPAC name is (4R,5R)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-5-[2-hydroxy-4-(3-hydroxyphenyl)phenyl]-1-(4-phenylphenyl)imidazolidin-2-one.

Molecular Properties

Compound Name(4R,5R)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-5-[2-hydroxy-4-(3-hydroxyphenyl)phenyl]-1-(4-phenylphenyl)imidazolidin-2-one
PubChem CID25054955
Molecular FormulaC36H31FN2O4
Molecular Weight574.65 g/mol
Exact Mass574.23
IUPAC Name(4R,5R)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-5-[2-hydroxy-4-(3-hydroxyphenyl)phenyl]-1-(4-phenylphenyl)imidazolidin-2-one
SMILESO=C1N[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(-c3cccc(O)c3)cc2O)N1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C36H31FN2O4/c37-28-14-9-25(10-15-28)33(41)20-19-32-35(31-18-13-27(22-34(31)42)26-7-4-8-30(40)21-26)39(36(43)38-32)29-16-11-24(12-17-29)23-5-2-1-3-6-23/h1-18,21-22,32-33,35,40-42H,19-20H2,(H,38,43)/t32-,33+,35-/m1/s1
InChIKeyQWFNACUYCMYGJJ-RDUMUFLSSA-N
XLogP7.72
TPSA93.03 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.65
LogP ≤ 57.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-5-[2-hydroxy-4-(3-hydroxyphenyl)phenyl]-1-(4-phenylphenyl)imidazolidin-2-one?
The IUPAC name of (4R,5R)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-5-[2-hydroxy-4-(3-hydroxyphenyl)phenyl]-1-(4-phenylphenyl)imidazolidin-2-one (CID 25054955) is (4R,5R)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-5-[2-hydroxy-4-(3-hydroxyphenyl)phenyl]-1-(4-phenylphenyl)imidazolidin-2-one.
What is the SMILES notation for (4R,5R)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-5-[2-hydroxy-4-(3-hydroxyphenyl)phenyl]-1-(4-phenylphenyl)imidazolidin-2-one?
The canonical SMILES for (4R,5R)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-5-[2-hydroxy-4-(3-hydroxyphenyl)phenyl]-1-(4-phenylphenyl)imidazolidin-2-one is O=C1N[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(-c3cccc(O)c3)cc2O)N1c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (4R,5R)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-5-[2-hydroxy-4-(3-hydroxyphenyl)phenyl]-1-(4-phenylphenyl)imidazolidin-2-one?
The InChIKey is QWFNACUYCMYGJJ-RDUMUFLSSA-N. The full InChI is InChI=1S/C36H31FN2O4/c37-28-14-9-25(10-15-28)33(41)20-19-32-35(31-18-13-27(22-34(31)42)26-7-4-8-30(40)21-26)39(36(43)38-32)29-16-11-24(12-17-29)23-5-2-1-3-6-23/h1-18,21-22,32-33,35,40-42H,19-20H2,(H,38,43)/t32-,33+,35-/m1/s1.
What are the key properties of (4R,5R)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-5-[2-hydroxy-4-(3-hydroxyphenyl)phenyl]-1-(4-phenylphenyl)imidazolidin-2-one?
(4R,5R)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-5-[2-hydroxy-4-(3-hydroxyphenyl)phenyl]-1-(4-phenylphenyl)imidazolidin-2-one has a molecular weight of 574.65 g/mol, XLogP of 7.72, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-5-[2-hydroxy-4-(3-hydroxyphenyl)phenyl]-1-(4-phenylphenyl)imidazolidin-2-one is sourced from PubChem (CID 25054955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).