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

C24H21F2NO3 — CID 25145353

IUPAC(3R,4S)-1-(4-fluorophenyl)-4-(4-hydroxyphenyl)-3-[(3S)-1,1,2,2,3-pentadeuterio-3-(4-fluorophenyl)-3-hydroxypropyl]azetidin-2-one
SMILES[2H]C([2H])([C@H]1C(=O)N(c2ccc(F)cc2)[C@@H]1c1ccc(O)cc1)C([2H])([2H])[C@]([2H])(O)c1ccc(F)cc1
InChIInChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2/t21-,22+,23-/m1/s1/i13D2,14D2,22D
InChIKeyOLNTVTPDXPETLC-MSQWCUHLSA-N
MW414.46 g/mol
LogP4.89
Rot. Bonds6

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

(3R,4S)-1-(4-fluorophenyl)-4-(4-hydroxyphenyl)-3-[(3S)-1,1,2,2,3-pentadeuterio-3-(4-fluorophenyl)-3-hydroxypropyl]azetidin-2-one (PubChem CID 25145353) has the molecular formula C24H21F2NO3 and a molecular weight of 414.46 g/mol. Its IUPAC name is (3R,4S)-1-(4-fluorophenyl)-4-(4-hydroxyphenyl)-3-[(3S)-1,1,2,2,3-pentadeuterio-3-(4-fluorophenyl)-3-hydroxypropyl]azetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-1-(4-fluorophenyl)-4-(4-hydroxyphenyl)-3-[(3S)-1,1,2,2,3-pentadeuterio-3-(4-fluorophenyl)-3-hydroxypropyl]azetidin-2-one
PubChem CID25145353
Molecular FormulaC24H21F2NO3
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Name(3R,4S)-1-(4-fluorophenyl)-4-(4-hydroxyphenyl)-3-[(3S)-1,1,2,2,3-pentadeuterio-3-(4-fluorophenyl)-3-hydroxypropyl]azetidin-2-one
SMILES[2H]C([2H])([C@H]1C(=O)N(c2ccc(F)cc2)[C@@H]1c1ccc(O)cc1)C([2H])([2H])[C@]([2H])(O)c1ccc(F)cc1
InChIInChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2/t21-,22+,23-/m1/s1/i13D2,14D2,22D
InChIKeyOLNTVTPDXPETLC-MSQWCUHLSA-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 ≤ 500414.46
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

(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)-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
(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
[1-(4-fluorophenyl)-3-[1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]propyl] acetate
CID 22252070
(3R)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]-4-(4-hydroxyphenyl)azetidin-2-one
CID 134694353
(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(2-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one
CID 125281874
(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-1-(4-pyrimidin-5-ylphenyl)azetidin-2-one
CID 45280250
1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-4-hydroxybut-2-enyl]-4-(4-hydroxyphenyl)azetidin-2-one
CID 75582712
(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(5-fluoro-3-pyridinyl)phenyl]-4-(4-hydroxyphenyl)azetidin-2-one
CID 45280415
(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(furan-2-yl)phenyl]-4-(4-hydroxyphenyl)azetidin-2-one
CID 45280305

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(4-fluorophenyl)-4-(4-hydroxyphenyl)-3-[(3S)-1,1,2,2,3-pentadeuterio-3-(4-fluorophenyl)-3-hydroxypropyl]azetidin-2-one?
The IUPAC name of (3R,4S)-1-(4-fluorophenyl)-4-(4-hydroxyphenyl)-3-[(3S)-1,1,2,2,3-pentadeuterio-3-(4-fluorophenyl)-3-hydroxypropyl]azetidin-2-one (CID 25145353) is (3R,4S)-1-(4-fluorophenyl)-4-(4-hydroxyphenyl)-3-[(3S)-1,1,2,2,3-pentadeuterio-3-(4-fluorophenyl)-3-hydroxypropyl]azetidin-2-one.
What is the SMILES notation for (3R,4S)-1-(4-fluorophenyl)-4-(4-hydroxyphenyl)-3-[(3S)-1,1,2,2,3-pentadeuterio-3-(4-fluorophenyl)-3-hydroxypropyl]azetidin-2-one?
The canonical SMILES for (3R,4S)-1-(4-fluorophenyl)-4-(4-hydroxyphenyl)-3-[(3S)-1,1,2,2,3-pentadeuterio-3-(4-fluorophenyl)-3-hydroxypropyl]azetidin-2-one is [2H]C([2H])([C@H]1C(=O)N(c2ccc(F)cc2)[C@@H]1c1ccc(O)cc1)C([2H])([2H])[C@]([2H])(O)c1ccc(F)cc1.
What is the InChIKey of (3R,4S)-1-(4-fluorophenyl)-4-(4-hydroxyphenyl)-3-[(3S)-1,1,2,2,3-pentadeuterio-3-(4-fluorophenyl)-3-hydroxypropyl]azetidin-2-one?
The InChIKey is OLNTVTPDXPETLC-MSQWCUHLSA-N. The full InChI is InChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2/t21-,22+,23-/m1/s1/i13D2,14D2,22D.
What are the key properties of (3R,4S)-1-(4-fluorophenyl)-4-(4-hydroxyphenyl)-3-[(3S)-1,1,2,2,3-pentadeuterio-3-(4-fluorophenyl)-3-hydroxypropyl]azetidin-2-one?
(3R,4S)-1-(4-fluorophenyl)-4-(4-hydroxyphenyl)-3-[(3S)-1,1,2,2,3-pentadeuterio-3-(4-fluorophenyl)-3-hydroxypropyl]azetidin-2-one has a molecular weight of 414.46 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)-4-(4-hydroxyphenyl)-3-[(3S)-1,1,2,2,3-pentadeuterio-3-(4-fluorophenyl)-3-hydroxypropyl]azetidin-2-one is sourced from PubChem (CID 25145353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).