(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(5-fluoro-3-pyridinyl)phenyl]-4-(4-hydroxyphenyl)azetidin-2-one

C29H24F2N2O3 — CID 45280415

IUPAC(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(5-fluoro-3-pyridinyl)phenyl]-4-(4-hydroxyphenyl)azetidin-2-one
SMILESO=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(-c2cncc(F)c2)cc1
InChIInChI=1S/C29H24F2N2O3/c30-22-7-1-19(2-8-22)27(35)14-13-26-28(20-5-11-25(34)12-6-20)33(29(26)36)24-9-3-18(4-10-24)21-15-23(31)17-32-16-21/h1-12,15-17,26-28,34-35H,13-14H2/t26-,27+,28-/m1/s1
InChIKeyDYTYRXXUXROQTN-OZNIXHKMSA-N
MW486.52 g/mol
LogP5.95
Rot. Bonds7

About (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(5-fluoro-3-pyridinyl)phenyl]-4-(4-hydroxyphenyl)azetidin-2-one

(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(5-fluoro-3-pyridinyl)phenyl]-4-(4-hydroxyphenyl)azetidin-2-one (PubChem CID 45280415) has the molecular formula C29H24F2N2O3 and a molecular weight of 486.52 g/mol. Its IUPAC name is (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(5-fluoro-3-pyridinyl)phenyl]-4-(4-hydroxyphenyl)azetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(5-fluoro-3-pyridinyl)phenyl]-4-(4-hydroxyphenyl)azetidin-2-one
PubChem CID45280415
Molecular FormulaC29H24F2N2O3
Molecular Weight486.52 g/mol
Exact Mass486.18
IUPAC Name(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(5-fluoro-3-pyridinyl)phenyl]-4-(4-hydroxyphenyl)azetidin-2-one
SMILESO=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(-c2cncc(F)c2)cc1
InChIInChI=1S/C29H24F2N2O3/c30-22-7-1-19(2-8-22)27(35)14-13-26-28(20-5-11-25(34)12-6-20)33(29(26)36)24-9-3-18(4-10-24)21-15-23(31)17-32-16-21/h1-12,15-17,26-28,34-35H,13-14H2/t26-,27+,28-/m1/s1
InChIKeyDYTYRXXUXROQTN-OZNIXHKMSA-N
XLogP5.95
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.52
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-1-(4-pyrimidin-5-ylphenyl)azetidin-2-one
CID 45280250
(3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one
CID 54156639
(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
(4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-1-(4-iodophenyl)azetidin-2-one
CID 59264461
1-(4-fluorophenyl)-4-(4-hydroxyphenyl)-3-(3-hydroxy-3-phenylpropyl)azetidin-2-one
CID 69439202
(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-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(furan-2-yl)phenyl]-4-(4-hydroxyphenyl)azetidin-2-one
CID 45280305
(4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[3-hydroxy-4-(4-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one
CID 11340662
5-[4-[1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]-2-hydroxybenzoic acid
CID 69117082
3-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]benzoic acid
CID 163644550
[4-[(2R)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]boronic acid
CID 134999208

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(5-fluoro-3-pyridinyl)phenyl]-4-(4-hydroxyphenyl)azetidin-2-one?
The IUPAC name of (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(5-fluoro-3-pyridinyl)phenyl]-4-(4-hydroxyphenyl)azetidin-2-one (CID 45280415) is (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(5-fluoro-3-pyridinyl)phenyl]-4-(4-hydroxyphenyl)azetidin-2-one.
What is the SMILES notation for (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(5-fluoro-3-pyridinyl)phenyl]-4-(4-hydroxyphenyl)azetidin-2-one?
The canonical SMILES for (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(5-fluoro-3-pyridinyl)phenyl]-4-(4-hydroxyphenyl)azetidin-2-one is O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(-c2cncc(F)c2)cc1.
What is the InChIKey of (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(5-fluoro-3-pyridinyl)phenyl]-4-(4-hydroxyphenyl)azetidin-2-one?
The InChIKey is DYTYRXXUXROQTN-OZNIXHKMSA-N. The full InChI is InChI=1S/C29H24F2N2O3/c30-22-7-1-19(2-8-22)27(35)14-13-26-28(20-5-11-25(34)12-6-20)33(29(26)36)24-9-3-18(4-10-24)21-15-23(31)17-32-16-21/h1-12,15-17,26-28,34-35H,13-14H2/t26-,27+,28-/m1/s1.
What are the key properties of (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(5-fluoro-3-pyridinyl)phenyl]-4-(4-hydroxyphenyl)azetidin-2-one?
(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(5-fluoro-3-pyridinyl)phenyl]-4-(4-hydroxyphenyl)azetidin-2-one has a molecular weight of 486.52 g/mol, XLogP of 5.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(5-fluoro-3-pyridinyl)phenyl]-4-(4-hydroxyphenyl)azetidin-2-one is sourced from PubChem (CID 45280415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).