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

C31H29FN2O4 — CID 25055191

IUPAC(4R,5R)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-5-(2-hydroxy-4-methoxyphenyl)-1-(4-phenylphenyl)imidazolidin-2-one
SMILESCOc1ccc([C@@H]2[C@@H](CC[C@H](O)c3ccc(F)cc3)NC(=O)N2c2ccc(-c3ccccc3)cc2)c(O)c1
InChIInChI=1S/C31H29FN2O4/c1-38-25-15-16-26(29(36)19-25)30-27(17-18-28(35)22-7-11-23(32)12-8-22)33-31(37)34(30)24-13-9-21(10-14-24)20-5-3-2-4-6-20/h2-16,19,27-28,30,35-36H,17-18H2,1H3,(H,33,37)/t27-,28+,30-/m1/s1
InChIKeyBQXWLPVWGIUPIR-OYKXOOMRSA-N
MW512.58 g/mol
LogP6.36
Rot. Bonds8

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

(4R,5R)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-5-(2-hydroxy-4-methoxyphenyl)-1-(4-phenylphenyl)imidazolidin-2-one (PubChem CID 25055191) has the molecular formula C31H29FN2O4 and a molecular weight of 512.58 g/mol. Its IUPAC name is (4R,5R)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-5-(2-hydroxy-4-methoxyphenyl)-1-(4-phenylphenyl)imidazolidin-2-one.

Molecular Properties

Compound Name(4R,5R)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-5-(2-hydroxy-4-methoxyphenyl)-1-(4-phenylphenyl)imidazolidin-2-one
PubChem CID25055191
Molecular FormulaC31H29FN2O4
Molecular Weight512.58 g/mol
Exact Mass512.21
IUPAC Name(4R,5R)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-5-(2-hydroxy-4-methoxyphenyl)-1-(4-phenylphenyl)imidazolidin-2-one
SMILESCOc1ccc([C@@H]2[C@@H](CC[C@H](O)c3ccc(F)cc3)NC(=O)N2c2ccc(-c3ccccc3)cc2)c(O)c1
InChIInChI=1S/C31H29FN2O4/c1-38-25-15-16-26(29(36)19-25)30-27(17-18-28(35)22-7-11-23(32)12-8-22)33-31(37)34(30)24-13-9-21(10-14-24)20-5-3-2-4-6-20/h2-16,19,27-28,30,35-36H,17-18H2,1H3,(H,33,37)/t27-,28+,30-/m1/s1
InChIKeyBQXWLPVWGIUPIR-OYKXOOMRSA-N
XLogP6.36
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.58
LogP ≤ 56.36
H-Bond Donors ≤ 53
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-methoxyphenyl)-1-(4-phenylphenyl)imidazolidin-2-one?
The IUPAC name of (4R,5R)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-5-(2-hydroxy-4-methoxyphenyl)-1-(4-phenylphenyl)imidazolidin-2-one (CID 25055191) is (4R,5R)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-5-(2-hydroxy-4-methoxyphenyl)-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-methoxyphenyl)-1-(4-phenylphenyl)imidazolidin-2-one?
The canonical SMILES for (4R,5R)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-5-(2-hydroxy-4-methoxyphenyl)-1-(4-phenylphenyl)imidazolidin-2-one is COc1ccc([C@@H]2[C@@H](CC[C@H](O)c3ccc(F)cc3)NC(=O)N2c2ccc(-c3ccccc3)cc2)c(O)c1.
What is the InChIKey of (4R,5R)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-5-(2-hydroxy-4-methoxyphenyl)-1-(4-phenylphenyl)imidazolidin-2-one?
The InChIKey is BQXWLPVWGIUPIR-OYKXOOMRSA-N. The full InChI is InChI=1S/C31H29FN2O4/c1-38-25-15-16-26(29(36)19-25)30-27(17-18-28(35)22-7-11-23(32)12-8-22)33-31(37)34(30)24-13-9-21(10-14-24)20-5-3-2-4-6-20/h2-16,19,27-28,30,35-36H,17-18H2,1H3,(H,33,37)/t27-,28+,30-/m1/s1.
What are the key properties of (4R,5R)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-5-(2-hydroxy-4-methoxyphenyl)-1-(4-phenylphenyl)imidazolidin-2-one?
(4R,5R)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-5-(2-hydroxy-4-methoxyphenyl)-1-(4-phenylphenyl)imidazolidin-2-one has a molecular weight of 512.58 g/mol, XLogP of 6.36, 8 rotatable bonds, 3 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-methoxyphenyl)-1-(4-phenylphenyl)imidazolidin-2-one is sourced from PubChem (CID 25055191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).