(3R,4S)-4-(4-bromophenyl)-1-(4-fluorophenyl)-3-(3-phenylpropyl)azetidin-2-one

C24H21BrFNO — CID 57282446

IUPAC(3R,4S)-4-(4-bromophenyl)-1-(4-fluorophenyl)-3-(3-phenylpropyl)azetidin-2-one
SMILESO=C1[C@H](CCCc2ccccc2)[C@@H](c2ccc(Br)cc2)N1c1ccc(F)cc1
InChIInChI=1S/C24H21BrFNO/c25-19-11-9-18(10-12-19)23-22(8-4-7-17-5-2-1-3-6-17)24(28)27(23)21-15-13-20(26)14-16-21/h1-3,5-6,9-16,22-23H,4,7-8H2/t22-,23-/m1/s1
InChIKeyROMLTSOUSBNAAT-DHIUTWEWSA-N
MW438.34 g/mol
LogP6.32
Rot. Bonds6

About (3R,4S)-4-(4-bromophenyl)-1-(4-fluorophenyl)-3-(3-phenylpropyl)azetidin-2-one

(3R,4S)-4-(4-bromophenyl)-1-(4-fluorophenyl)-3-(3-phenylpropyl)azetidin-2-one (PubChem CID 57282446) has the molecular formula C24H21BrFNO and a molecular weight of 438.34 g/mol. Its IUPAC name is (3R,4S)-4-(4-bromophenyl)-1-(4-fluorophenyl)-3-(3-phenylpropyl)azetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-4-(4-bromophenyl)-1-(4-fluorophenyl)-3-(3-phenylpropyl)azetidin-2-one
PubChem CID57282446
Molecular FormulaC24H21BrFNO
Molecular Weight438.34 g/mol
Exact Mass437.08
IUPAC Name(3R,4S)-4-(4-bromophenyl)-1-(4-fluorophenyl)-3-(3-phenylpropyl)azetidin-2-one
SMILESO=C1[C@H](CCCc2ccccc2)[C@@H](c2ccc(Br)cc2)N1c1ccc(F)cc1
InChIInChI=1S/C24H21BrFNO/c25-19-11-9-18(10-12-19)23-22(8-4-7-17-5-2-1-3-6-17)24(28)27(23)21-15-13-20(26)14-16-21/h1-3,5-6,9-16,22-23H,4,7-8H2/t22-,23-/m1/s1
InChIKeyROMLTSOUSBNAAT-DHIUTWEWSA-N
XLogP6.32
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.34
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(4-bromophenyl)-1-(4-fluorophenyl)-3-(3-phenylpropyl)azetidin-2-one?
The IUPAC name of (3R,4S)-4-(4-bromophenyl)-1-(4-fluorophenyl)-3-(3-phenylpropyl)azetidin-2-one (CID 57282446) is (3R,4S)-4-(4-bromophenyl)-1-(4-fluorophenyl)-3-(3-phenylpropyl)azetidin-2-one.
What is the SMILES notation for (3R,4S)-4-(4-bromophenyl)-1-(4-fluorophenyl)-3-(3-phenylpropyl)azetidin-2-one?
The canonical SMILES for (3R,4S)-4-(4-bromophenyl)-1-(4-fluorophenyl)-3-(3-phenylpropyl)azetidin-2-one is O=C1[C@H](CCCc2ccccc2)[C@@H](c2ccc(Br)cc2)N1c1ccc(F)cc1.
What is the InChIKey of (3R,4S)-4-(4-bromophenyl)-1-(4-fluorophenyl)-3-(3-phenylpropyl)azetidin-2-one?
The InChIKey is ROMLTSOUSBNAAT-DHIUTWEWSA-N. The full InChI is InChI=1S/C24H21BrFNO/c25-19-11-9-18(10-12-19)23-22(8-4-7-17-5-2-1-3-6-17)24(28)27(23)21-15-13-20(26)14-16-21/h1-3,5-6,9-16,22-23H,4,7-8H2/t22-,23-/m1/s1.
What are the key properties of (3R,4S)-4-(4-bromophenyl)-1-(4-fluorophenyl)-3-(3-phenylpropyl)azetidin-2-one?
(3R,4S)-4-(4-bromophenyl)-1-(4-fluorophenyl)-3-(3-phenylpropyl)azetidin-2-one has a molecular weight of 438.34 g/mol, XLogP of 6.32, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(4-bromophenyl)-1-(4-fluorophenyl)-3-(3-phenylpropyl)azetidin-2-one is sourced from PubChem (CID 57282446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).