(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-[3-[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexoxy]phenyl]phenyl]azetidin-2-one

C36H37F2NO8 — CID 11181315

IUPAC(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-[3-[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexoxy]phenyl]phenyl]azetidin-2-one
SMILESO=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(-c3cccc(OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)c3)cc2)N1c1ccc(F)cc1
InChIInChI=1S/C36H37F2NO8/c37-25-10-8-22(9-11-25)30(41)17-16-29-33(39(36(29)46)27-14-12-26(38)13-15-27)23-6-4-21(5-7-23)24-2-1-3-28(18-24)47-20-32(43)35(45)34(44)31(42)19-40/h1-15,18,29-35,40-45H,16-17,19-20H2/t29-,30+,31+,32-,33-,34-,35-/m1/s1
InChIKeyHVFSQDFXKQAUJZ-WDRHAOIDSA-N
MW649.69 g/mol
LogP3.66
Rot. Bonds14

About (3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-[3-[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexoxy]phenyl]phenyl]azetidin-2-one

(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-[3-[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexoxy]phenyl]phenyl]azetidin-2-one (PubChem CID 11181315) has the molecular formula C36H37F2NO8 and a molecular weight of 649.69 g/mol. Its IUPAC name is (3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-[3-[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexoxy]phenyl]phenyl]azetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-[3-[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexoxy]phenyl]phenyl]azetidin-2-one
PubChem CID11181315
Molecular FormulaC36H37F2NO8
Molecular Weight649.69 g/mol
Exact Mass649.25
IUPAC Name(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-[3-[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexoxy]phenyl]phenyl]azetidin-2-one
SMILESO=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(-c3cccc(OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)c3)cc2)N1c1ccc(F)cc1
InChIInChI=1S/C36H37F2NO8/c37-25-10-8-22(9-11-25)30(41)17-16-29-33(39(36(29)46)27-14-12-26(38)13-15-27)23-6-4-21(5-7-23)24-2-1-3-28(18-24)47-20-32(43)35(45)34(44)31(42)19-40/h1-15,18,29-35,40-45H,16-17,19-20H2/t29-,30+,31+,32-,33-,34-,35-/m1/s1
InChIKeyHVFSQDFXKQAUJZ-WDRHAOIDSA-N
XLogP3.66
TPSA150.92 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.69
LogP ≤ 53.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-[3-[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexoxy]phenyl]phenyl]azetidin-2-one with MolForge

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Related Compounds

Ezetimibe glucuronide
CID 9894653
(2S,3S,4S,5R,6S)-6-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-(2-tritiophenyl)azetidin-2-yl]-2-tritiophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 45486567
(3R,4S)-3-[4-[hydroxy-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl]-1,4-bis(4-methoxyphenyl)azetidin-2-one
CID 118724559
(3R,4S)-4-[4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]azetidin-2-one
CID 10350009
(3R,4S)-4-(4-(Benzyloxy)phenyl)-1-(4-fluorophenyl)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)azetidin-2-one
CID 10577302
(3R,4S)-1-(4-methoxyphenyl)-3-(3-phenylpropyl)-4-[4-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]phenyl]azetidin-2-one
CID 10008042
methyl (2S,3S,4S,5R,6S)-6-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate
CID 44337649
CID 44337689
CID 44337689
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[4-[(2S,3R)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenoxy]-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 44337691
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[4-[(2S,3R)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenoxy]-3-prop-1-en-2-yloxyoxan-2-yl]methyl acetate
CID 44337710
(3R,4S)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]phenyl]azetidin-2-one
CID 44403946
(3R,4S)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]azetidin-2-one
CID 44403963

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-[3-[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexoxy]phenyl]phenyl]azetidin-2-one?
The IUPAC name of (3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-[3-[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexoxy]phenyl]phenyl]azetidin-2-one (CID 11181315) is (3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-[3-[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexoxy]phenyl]phenyl]azetidin-2-one.
What is the SMILES notation for (3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-[3-[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexoxy]phenyl]phenyl]azetidin-2-one?
The canonical SMILES for (3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-[3-[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexoxy]phenyl]phenyl]azetidin-2-one is O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(-c3cccc(OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)c3)cc2)N1c1ccc(F)cc1.
What is the InChIKey of (3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-[3-[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexoxy]phenyl]phenyl]azetidin-2-one?
The InChIKey is HVFSQDFXKQAUJZ-WDRHAOIDSA-N. The full InChI is InChI=1S/C36H37F2NO8/c37-25-10-8-22(9-11-25)30(41)17-16-29-33(39(36(29)46)27-14-12-26(38)13-15-27)23-6-4-21(5-7-23)24-2-1-3-28(18-24)47-20-32(43)35(45)34(44)31(42)19-40/h1-15,18,29-35,40-45H,16-17,19-20H2/t29-,30+,31+,32-,33-,34-,35-/m1/s1.
What are the key properties of (3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-[3-[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexoxy]phenyl]phenyl]azetidin-2-one?
(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-[3-[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexoxy]phenyl]phenyl]azetidin-2-one has a molecular weight of 649.69 g/mol, XLogP of 3.66, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-[3-[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexoxy]phenyl]phenyl]azetidin-2-one is sourced from PubChem (CID 11181315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).