(3R,4S)-4-(4-bromo-2-phenylmethoxyphenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylazetidin-2-one;(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-(3-hydroxyphenyl)-2-phenylmethoxyphenyl]-1-phenylazetidin-2-one

C68H59BrF2N2O7 — CID 158184292

IUPAC(3R,4S)-4-(4-bromo-2-phenylmethoxyphenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylazetidin-2-one;(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-(3-hydroxyphenyl)-2-phenylmethoxyphenyl]-1-phenylazetidin-2-one
SMILESO=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(-c3cccc(O)c3)cc2OCc2ccccc2)N1c1ccccc1.O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(Br)cc2OCc2ccccc2)N1c1ccccc1
InChIInChI=1S/C37H32FNO4.C31H27BrFNO3/c38-29-17-14-26(15-18-29)34(41)21-20-33-36(39(37(33)42)30-11-5-2-6-12-30)32-19-16-28(27-10-7-13-31(40)22-27)23-35(32)43-24-25-8-3-1-4-9-25;32-23-13-16-26(29(19-23)37-20-21-7-3-1-4-8-21)30-27(31(36)34(30)25-9-5-2-6-10-25)17-18-28(35)22-11-14-24(33)15-12-22/h1-19,22-23,33-34,36,40-41H,20-21,24H2;1-16,19,27-28,30,35H,17-18,20H2/t33-,34+,36-;27-,28+,30-/m11/s1
InChIKeyFYYQIBLXINWSLU-SFBMLPRKSA-N
MW1134.13 g/mol
LogP15.38
Rot. Bonds19

About (3R,4S)-4-(4-bromo-2-phenylmethoxyphenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylazetidin-2-one;(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-(3-hydroxyphenyl)-2-phenylmethoxyphenyl]-1-phenylazetidin-2-one

(3R,4S)-4-(4-bromo-2-phenylmethoxyphenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylazetidin-2-one;(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-(3-hydroxyphenyl)-2-phenylmethoxyphenyl]-1-phenylazetidin-2-one (PubChem CID 158184292) has the molecular formula C68H59BrF2N2O7 and a molecular weight of 1134.13 g/mol. Its IUPAC name is (3R,4S)-4-(4-bromo-2-phenylmethoxyphenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylazetidin-2-one;(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-(3-hydroxyphenyl)-2-phenylmethoxyphenyl]-1-phenylazetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-4-(4-bromo-2-phenylmethoxyphenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylazetidin-2-one;(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-(3-hydroxyphenyl)-2-phenylmethoxyphenyl]-1-phenylazetidin-2-one
PubChem CID158184292
Molecular FormulaC68H59BrF2N2O7
Molecular Weight1134.13 g/mol
Exact Mass1132.35
IUPAC Name(3R,4S)-4-(4-bromo-2-phenylmethoxyphenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylazetidin-2-one;(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-(3-hydroxyphenyl)-2-phenylmethoxyphenyl]-1-phenylazetidin-2-one
SMILESO=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(-c3cccc(O)c3)cc2OCc2ccccc2)N1c1ccccc1.O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(Br)cc2OCc2ccccc2)N1c1ccccc1
InChIInChI=1S/C37H32FNO4.C31H27BrFNO3/c38-29-17-14-26(15-18-29)34(41)21-20-33-36(39(37(33)42)30-11-5-2-6-12-30)32-19-16-28(27-10-7-13-31(40)22-27)23-35(32)43-24-25-8-3-1-4-9-25;32-23-13-16-26(29(19-23)37-20-21-7-3-1-4-8-21)30-27(31(36)34(30)25-9-5-2-6-10-25)17-18-28(35)22-11-14-24(33)15-12-22/h1-19,22-23,33-34,36,40-41H,20-21,24H2;1-16,19,27-28,30,35H,17-18,20H2/t33-,34+,36-;27-,28+,30-/m11/s1
InChIKeyFYYQIBLXINWSLU-SFBMLPRKSA-N
XLogP15.38
TPSA119.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001134.13
LogP ≤ 515.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3R,4S)-4-(4-bromo-2-phenylmethoxyphenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylazetidin-2-one;(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-(3-hydroxyphenyl)-2-phenylmethoxyphenyl]-1-phenylazetidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(4-bromo-2-phenylmethoxyphenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylazetidin-2-one;(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-(3-hydroxyphenyl)-2-phenylmethoxyphenyl]-1-phenylazetidin-2-one?
The IUPAC name of (3R,4S)-4-(4-bromo-2-phenylmethoxyphenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylazetidin-2-one;(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-(3-hydroxyphenyl)-2-phenylmethoxyphenyl]-1-phenylazetidin-2-one (CID 158184292) is (3R,4S)-4-(4-bromo-2-phenylmethoxyphenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylazetidin-2-one;(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-(3-hydroxyphenyl)-2-phenylmethoxyphenyl]-1-phenylazetidin-2-one.
What is the SMILES notation for (3R,4S)-4-(4-bromo-2-phenylmethoxyphenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylazetidin-2-one;(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-(3-hydroxyphenyl)-2-phenylmethoxyphenyl]-1-phenylazetidin-2-one?
The canonical SMILES for (3R,4S)-4-(4-bromo-2-phenylmethoxyphenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylazetidin-2-one;(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-(3-hydroxyphenyl)-2-phenylmethoxyphenyl]-1-phenylazetidin-2-one is O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(-c3cccc(O)c3)cc2OCc2ccccc2)N1c1ccccc1.O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(Br)cc2OCc2ccccc2)N1c1ccccc1.
What is the InChIKey of (3R,4S)-4-(4-bromo-2-phenylmethoxyphenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylazetidin-2-one;(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-(3-hydroxyphenyl)-2-phenylmethoxyphenyl]-1-phenylazetidin-2-one?
The InChIKey is FYYQIBLXINWSLU-SFBMLPRKSA-N. The full InChI is InChI=1S/C37H32FNO4.C31H27BrFNO3/c38-29-17-14-26(15-18-29)34(41)21-20-33-36(39(37(33)42)30-11-5-2-6-12-30)32-19-16-28(27-10-7-13-31(40)22-27)23-35(32)43-24-25-8-3-1-4-9-25;32-23-13-16-26(29(19-23)37-20-21-7-3-1-4-8-21)30-27(31(36)34(30)25-9-5-2-6-10-25)17-18-28(35)22-11-14-24(33)15-12-22/h1-19,22-23,33-34,36,40-41H,20-21,24H2;1-16,19,27-28,30,35H,17-18,20H2/t33-,34+,36-;27-,28+,30-/m11/s1.
What are the key properties of (3R,4S)-4-(4-bromo-2-phenylmethoxyphenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylazetidin-2-one;(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-(3-hydroxyphenyl)-2-phenylmethoxyphenyl]-1-phenylazetidin-2-one?
(3R,4S)-4-(4-bromo-2-phenylmethoxyphenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylazetidin-2-one;(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-(3-hydroxyphenyl)-2-phenylmethoxyphenyl]-1-phenylazetidin-2-one has a molecular weight of 1134.13 g/mol, XLogP of 15.38, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(4-bromo-2-phenylmethoxyphenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylazetidin-2-one;(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-(3-hydroxyphenyl)-2-phenylmethoxyphenyl]-1-phenylazetidin-2-one is sourced from PubChem (CID 158184292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).