(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-1-(4-pyrimidin-5-ylphenyl)azetidin-2-one

C28H24FN3O3 — CID 45280250

About (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-1-(4-pyrimidin-5-ylphenyl)azetidin-2-one

(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-1-(4-pyrimidin-5-ylphenyl)azetidin-2-one (PubChem CID 45280250) has the molecular formula C28H24FN3O3 and a molecular weight of 469.52 g/mol. Its IUPAC name is (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-1-(4-pyrimidin-5-ylphenyl)azetidin-2-one.

Molecular Properties

• Compound Name: (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-1-(4-pyrimidin-5-ylphenyl)azetidin-2-one
• PubChem CID: 45280250
• Molecular Formula: C28H24FN3O3
• Molecular Weight: 469.52 g/mol
• Exact Mass: 469.18
• IUPAC Name: (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-1-(4-pyrimidin-5-ylphenyl)azetidin-2-one
• SMILES: O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(-c2cncnc2)cc1
• InChI: InChI=1S/C28H24FN3O3/c29-22-7-1-19(2-8-22)26(34)14-13-25-27(20-5-11-24(33)12-6-20)32(28(25)35)23-9-3-18(4-10-23)21-15-30-17-31-16-21/h1-12,15-17,25-27,33-34H,13-14H2/t25-,26+,27-/m1/s1
• InChIKey: YEFSYUPSODQNCG-KWXIBIRDSA-N
• XLogP: 5.21
• TPSA: 86.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.52
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-1-(4-pyrimidin-5-ylphenyl)azetidin-2-one?

The IUPAC name of (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-1-(4-pyrimidin-5-ylphenyl)azetidin-2-one (CID 45280250) is (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-1-(4-pyrimidin-5-ylphenyl)azetidin-2-one.

What is the SMILES notation for (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-1-(4-pyrimidin-5-ylphenyl)azetidin-2-one?

The canonical SMILES for (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-1-(4-pyrimidin-5-ylphenyl)azetidin-2-one is O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(-c2cncnc2)cc1.

What is the InChIKey of (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-1-(4-pyrimidin-5-ylphenyl)azetidin-2-one?

The InChIKey is YEFSYUPSODQNCG-KWXIBIRDSA-N. The full InChI is InChI=1S/C28H24FN3O3/c29-22-7-1-19(2-8-22)26(34)14-13-25-27(20-5-11-24(33)12-6-20)32(28(25)35)23-9-3-18(4-10-23)21-15-30-17-31-16-21/h1-12,15-17,25-27,33-34H,13-14H2/t25-,26+,27-/m1/s1.

What are the key properties of (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-1-(4-pyrimidin-5-ylphenyl)azetidin-2-one?

(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-1-(4-pyrimidin-5-ylphenyl)azetidin-2-one has a molecular weight of 469.52 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-1-(4-pyrimidin-5-ylphenyl)azetidin-2-one is sourced from PubChem (CID 45280250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).