[4-[4-[(4R,5R)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-3-(4-phenylphenyl)imidazolidin-4-yl]-3-hydroxyphenyl]phenyl]phosphonic acid

C36H32FN2O6P — CID 25055193

IUPAC[4-[4-[(4R,5R)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-3-(4-phenylphenyl)imidazolidin-4-yl]-3-hydroxyphenyl]phenyl]phosphonic acid
SMILESO=C1N[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(-c3ccc(P(=O)(O)O)cc3)cc2O)N1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C36H32FN2O6P/c37-28-13-6-26(7-14-28)33(40)21-20-32-35(31-19-12-27(22-34(31)41)25-10-17-30(18-11-25)46(43,44)45)39(36(42)38-32)29-15-8-24(9-16-29)23-4-2-1-3-5-23/h1-19,22,32-33,35,40-41H,20-21H2,(H,38,42)(H2,43,44,45)/t32-,33+,35-/m1/s1
InChIKeyNFIYXTGHOXUGQJ-RDUMUFLSSA-N
MW638.63 g/mol
LogP6.82
Rot. Bonds9

About [4-[4-[(4R,5R)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-3-(4-phenylphenyl)imidazolidin-4-yl]-3-hydroxyphenyl]phenyl]phosphonic acid

[4-[4-[(4R,5R)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-3-(4-phenylphenyl)imidazolidin-4-yl]-3-hydroxyphenyl]phenyl]phosphonic acid (PubChem CID 25055193) has the molecular formula C36H32FN2O6P and a molecular weight of 638.63 g/mol. Its IUPAC name is [4-[4-[(4R,5R)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-3-(4-phenylphenyl)imidazolidin-4-yl]-3-hydroxyphenyl]phenyl]phosphonic acid.

Molecular Properties

Compound Name[4-[4-[(4R,5R)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-3-(4-phenylphenyl)imidazolidin-4-yl]-3-hydroxyphenyl]phenyl]phosphonic acid
PubChem CID25055193
Molecular FormulaC36H32FN2O6P
Molecular Weight638.63 g/mol
Exact Mass638.20
IUPAC Name[4-[4-[(4R,5R)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-3-(4-phenylphenyl)imidazolidin-4-yl]-3-hydroxyphenyl]phenyl]phosphonic acid
SMILESO=C1N[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(-c3ccc(P(=O)(O)O)cc3)cc2O)N1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C36H32FN2O6P/c37-28-13-6-26(7-14-28)33(40)21-20-32-35(31-19-12-27(22-34(31)41)25-10-17-30(18-11-25)46(43,44)45)39(36(42)38-32)29-15-8-24(9-16-29)23-4-2-1-3-5-23/h1-19,22,32-33,35,40-41H,20-21H2,(H,38,42)(H2,43,44,45)/t32-,33+,35-/m1/s1
InChIKeyNFIYXTGHOXUGQJ-RDUMUFLSSA-N
XLogP6.82
TPSA130.33 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.63
LogP ≤ 56.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[(4R,5R)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-3-(4-phenylphenyl)imidazolidin-4-yl]-3-hydroxyphenyl]phenyl]phosphonic acid?
The IUPAC name of [4-[4-[(4R,5R)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-3-(4-phenylphenyl)imidazolidin-4-yl]-3-hydroxyphenyl]phenyl]phosphonic acid (CID 25055193) is [4-[4-[(4R,5R)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-3-(4-phenylphenyl)imidazolidin-4-yl]-3-hydroxyphenyl]phenyl]phosphonic acid.
What is the SMILES notation for [4-[4-[(4R,5R)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-3-(4-phenylphenyl)imidazolidin-4-yl]-3-hydroxyphenyl]phenyl]phosphonic acid?
The canonical SMILES for [4-[4-[(4R,5R)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-3-(4-phenylphenyl)imidazolidin-4-yl]-3-hydroxyphenyl]phenyl]phosphonic acid is O=C1N[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(-c3ccc(P(=O)(O)O)cc3)cc2O)N1c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [4-[4-[(4R,5R)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-3-(4-phenylphenyl)imidazolidin-4-yl]-3-hydroxyphenyl]phenyl]phosphonic acid?
The InChIKey is NFIYXTGHOXUGQJ-RDUMUFLSSA-N. The full InChI is InChI=1S/C36H32FN2O6P/c37-28-13-6-26(7-14-28)33(40)21-20-32-35(31-19-12-27(22-34(31)41)25-10-17-30(18-11-25)46(43,44)45)39(36(42)38-32)29-15-8-24(9-16-29)23-4-2-1-3-5-23/h1-19,22,32-33,35,40-41H,20-21H2,(H,38,42)(H2,43,44,45)/t32-,33+,35-/m1/s1.
What are the key properties of [4-[4-[(4R,5R)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-3-(4-phenylphenyl)imidazolidin-4-yl]-3-hydroxyphenyl]phenyl]phosphonic acid?
[4-[4-[(4R,5R)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-3-(4-phenylphenyl)imidazolidin-4-yl]-3-hydroxyphenyl]phenyl]phosphonic acid has a molecular weight of 638.63 g/mol, XLogP of 6.82, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(4R,5R)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-3-(4-phenylphenyl)imidazolidin-4-yl]-3-hydroxyphenyl]phenyl]phosphonic acid is sourced from PubChem (CID 25055193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).