(3R,4S)-4-(4-bromophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylazetidin-2-one

C24H21BrFNO2 — CID 59643957

IUPAC(3R,4S)-4-(4-bromophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylazetidin-2-one
SMILESO=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(Br)cc2)N1c1ccccc1
InChIInChI=1S/C24H21BrFNO2/c25-18-10-6-17(7-11-18)23-21(24(29)27(23)20-4-2-1-3-5-20)14-15-22(28)16-8-12-19(26)13-9-16/h1-13,21-23,28H,14-15H2/t21-,22+,23-/m1/s1
InChIKeyUMOBLMRHHLGCKP-XPWALMASSA-N
MW454.34 g/mol
LogP5.81
Rot. Bonds6

About (3R,4S)-4-(4-bromophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylazetidin-2-one

(3R,4S)-4-(4-bromophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylazetidin-2-one (PubChem CID 59643957) has the molecular formula C24H21BrFNO2 and a molecular weight of 454.34 g/mol. Its IUPAC name is (3R,4S)-4-(4-bromophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylazetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-4-(4-bromophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylazetidin-2-one
PubChem CID59643957
Molecular FormulaC24H21BrFNO2
Molecular Weight454.34 g/mol
Exact Mass453.07
IUPAC Name(3R,4S)-4-(4-bromophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylazetidin-2-one
SMILESO=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(Br)cc2)N1c1ccccc1
InChIInChI=1S/C24H21BrFNO2/c25-18-10-6-17(7-11-18)23-21(24(29)27(23)20-4-2-1-3-5-20)14-15-22(28)16-8-12-19(26)13-9-16/h1-13,21-23,28H,14-15H2/t21-,22+,23-/m1/s1
InChIKeyUMOBLMRHHLGCKP-XPWALMASSA-N
XLogP5.81
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.34
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-phenylphenyl)azetidin-2-one
CID 59643937
1-(4-fluorophenyl)-4-(4-hydroxyphenyl)-3-(3-hydroxy-3-phenylpropyl)azetidin-2-one
CID 69439202
(4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)azetidin-2-one
CID 71316703
(3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one
CID 54156639
(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)azetidin-2-one
CID 11101767
(3R)-3-[(3S)-3-hydroxy-3-phenylpropyl]-1,4-diphenylazetidin-2-one
CID 59733906
4-[1-(4-fluorophenyl)-3-(3-hydroxy-3-phenylpropyl)-4-oxoazetidin-2-yl]benzonitrile
CID 18374574
1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one
CID 58827441
[4-[(2R)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]boronic acid
CID 134999208
(4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[3-hydroxy-4-(4-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one
CID 11340662
(4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-1-(4-iodophenyl)azetidin-2-one
CID 59264461
(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-propan-2-yloxyphenyl)azetidin-2-one
CID 176855825

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(4-bromophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylazetidin-2-one?
The IUPAC name of (3R,4S)-4-(4-bromophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylazetidin-2-one (CID 59643957) is (3R,4S)-4-(4-bromophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylazetidin-2-one.
What is the SMILES notation for (3R,4S)-4-(4-bromophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylazetidin-2-one?
The canonical SMILES for (3R,4S)-4-(4-bromophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylazetidin-2-one is O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(Br)cc2)N1c1ccccc1.
What is the InChIKey of (3R,4S)-4-(4-bromophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylazetidin-2-one?
The InChIKey is UMOBLMRHHLGCKP-XPWALMASSA-N. The full InChI is InChI=1S/C24H21BrFNO2/c25-18-10-6-17(7-11-18)23-21(24(29)27(23)20-4-2-1-3-5-20)14-15-22(28)16-8-12-19(26)13-9-16/h1-13,21-23,28H,14-15H2/t21-,22+,23-/m1/s1.
What are the key properties of (3R,4S)-4-(4-bromophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylazetidin-2-one?
(3R,4S)-4-(4-bromophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylazetidin-2-one has a molecular weight of 454.34 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(4-bromophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylazetidin-2-one is sourced from PubChem (CID 59643957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).