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

C24H21F2NO3 — CID 125281874

IUPAC(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(2-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one
SMILESO=C1[C@H](CC[C@H](O)c2ccccc2F)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1
InChIInChI=1S/C24H21F2NO3/c25-16-7-9-17(10-8-16)27-23(15-5-11-18(28)12-6-15)20(24(27)30)13-14-22(29)19-3-1-2-4-21(19)26/h1-12,20,22-23,28-29H,13-14H2/t20-,22+,23-/m1/s1
InChIKeyOBQFYRYCMDREFB-AKIFATBCSA-N
MW409.43 g/mol
LogP4.89
Rot. Bonds6

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

(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(2-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one (PubChem CID 125281874) has the molecular formula C24H21F2NO3 and a molecular weight of 409.43 g/mol. Its IUPAC name is (3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(2-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(2-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one
PubChem CID125281874
Molecular FormulaC24H21F2NO3
Molecular Weight409.43 g/mol
Exact Mass409.15
IUPAC Name(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(2-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one
SMILESO=C1[C@H](CC[C@H](O)c2ccccc2F)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1
InChIInChI=1S/C24H21F2NO3/c25-16-7-9-17(10-8-16)27-23(15-5-11-18(28)12-6-15)20(24(27)30)13-14-22(29)19-3-1-2-4-21(19)26/h1-12,20,22-23,28-29H,13-14H2/t20-,22+,23-/m1/s1
InChIKeyOBQFYRYCMDREFB-AKIFATBCSA-N
XLogP4.89
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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,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)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one
CID 54156639
(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-phenylphenyl)azetidin-2-one
CID 59643937
(3R,4S)-3-[(3S)-3-(2-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(4-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one
CID 69125274
(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(furan-2-yl)phenyl]-4-(4-hydroxyphenyl)azetidin-2-one
CID 45280305
(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-1-(4-pyrimidin-5-ylphenyl)azetidin-2-one
CID 45280250
(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(5-fluoro-3-pyridinyl)phenyl]-4-(4-hydroxyphenyl)azetidin-2-one
CID 45280415
(4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[3-hydroxy-4-(4-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one
CID 11340662
(3R,4S)-4-(4-bromophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylazetidin-2-one
CID 59643957

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(2-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one?
The IUPAC name of (3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(2-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one (CID 125281874) is (3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(2-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one.
What is the SMILES notation for (3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(2-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one?
The canonical SMILES for (3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(2-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one is O=C1[C@H](CC[C@H](O)c2ccccc2F)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1.
What is the InChIKey of (3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(2-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one?
The InChIKey is OBQFYRYCMDREFB-AKIFATBCSA-N. The full InChI is InChI=1S/C24H21F2NO3/c25-16-7-9-17(10-8-16)27-23(15-5-11-18(28)12-6-15)20(24(27)30)13-14-22(29)19-3-1-2-4-21(19)26/h1-12,20,22-23,28-29H,13-14H2/t20-,22+,23-/m1/s1.
What are the key properties of (3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(2-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one?
(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(2-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one has a molecular weight of 409.43 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(2-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one is sourced from PubChem (CID 125281874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).