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

C32H30FNO4 — CID 71103903

IUPAC(4S,5S)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-5-(2-hydroxy-4-methoxyphenyl)-1-(4-phenylphenyl)pyrrolidin-2-one
SMILESCOc1ccc([C@@H]2[C@@H](CC[C@H](O)c3ccc(F)cc3)CC(=O)N2c2ccc(-c3ccccc3)cc2)c(O)c1
InChIInChI=1S/C32H30FNO4/c1-38-27-16-17-28(30(36)20-27)32-24(11-18-29(35)23-7-12-25(33)13-8-23)19-31(37)34(32)26-14-9-22(10-15-26)21-5-3-2-4-6-21/h2-10,12-17,20,24,29,32,35-36H,11,18-19H2,1H3/t24-,29-,32-/m0/s1
InChIKeyOPXQYVCPOVWCNF-VYPRRCLOSA-N
MW511.59 g/mol
LogP6.81
Rot. Bonds8

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

(4S,5S)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-5-(2-hydroxy-4-methoxyphenyl)-1-(4-phenylphenyl)pyrrolidin-2-one (PubChem CID 71103903) has the molecular formula C32H30FNO4 and a molecular weight of 511.59 g/mol. Its IUPAC name is (4S,5S)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-5-(2-hydroxy-4-methoxyphenyl)-1-(4-phenylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5S)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-5-(2-hydroxy-4-methoxyphenyl)-1-(4-phenylphenyl)pyrrolidin-2-one
PubChem CID71103903
Molecular FormulaC32H30FNO4
Molecular Weight511.59 g/mol
Exact Mass511.22
IUPAC Name(4S,5S)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-5-(2-hydroxy-4-methoxyphenyl)-1-(4-phenylphenyl)pyrrolidin-2-one
SMILESCOc1ccc([C@@H]2[C@@H](CC[C@H](O)c3ccc(F)cc3)CC(=O)N2c2ccc(-c3ccccc3)cc2)c(O)c1
InChIInChI=1S/C32H30FNO4/c1-38-27-16-17-28(30(36)20-27)32-24(11-18-29(35)23-7-12-25(33)13-8-23)19-31(37)34(32)26-14-9-22(10-15-26)21-5-3-2-4-6-21/h2-10,12-17,20,24,29,32,35-36H,11,18-19H2,1H3/t24-,29-,32-/m0/s1
InChIKeyOPXQYVCPOVWCNF-VYPRRCLOSA-N
XLogP6.81
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.59
LogP ≤ 56.81
H-Bond Donors ≤ 52
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 (4S,5S)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-5-(2-hydroxy-4-methoxyphenyl)-1-(4-phenylphenyl)pyrrolidin-2-one?
The IUPAC name of (4S,5S)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-5-(2-hydroxy-4-methoxyphenyl)-1-(4-phenylphenyl)pyrrolidin-2-one (CID 71103903) is (4S,5S)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-5-(2-hydroxy-4-methoxyphenyl)-1-(4-phenylphenyl)pyrrolidin-2-one.
What is the SMILES notation for (4S,5S)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-5-(2-hydroxy-4-methoxyphenyl)-1-(4-phenylphenyl)pyrrolidin-2-one?
The canonical SMILES for (4S,5S)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-5-(2-hydroxy-4-methoxyphenyl)-1-(4-phenylphenyl)pyrrolidin-2-one is COc1ccc([C@@H]2[C@@H](CC[C@H](O)c3ccc(F)cc3)CC(=O)N2c2ccc(-c3ccccc3)cc2)c(O)c1.
What is the InChIKey of (4S,5S)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-5-(2-hydroxy-4-methoxyphenyl)-1-(4-phenylphenyl)pyrrolidin-2-one?
The InChIKey is OPXQYVCPOVWCNF-VYPRRCLOSA-N. The full InChI is InChI=1S/C32H30FNO4/c1-38-27-16-17-28(30(36)20-27)32-24(11-18-29(35)23-7-12-25(33)13-8-23)19-31(37)34(32)26-14-9-22(10-15-26)21-5-3-2-4-6-21/h2-10,12-17,20,24,29,32,35-36H,11,18-19H2,1H3/t24-,29-,32-/m0/s1.
What are the key properties of (4S,5S)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-5-(2-hydroxy-4-methoxyphenyl)-1-(4-phenylphenyl)pyrrolidin-2-one?
(4S,5S)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-5-(2-hydroxy-4-methoxyphenyl)-1-(4-phenylphenyl)pyrrolidin-2-one has a molecular weight of 511.59 g/mol, XLogP of 6.81, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-5-(2-hydroxy-4-methoxyphenyl)-1-(4-phenylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 71103903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).