3-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]benzoic acid

C31H25F2NO4 — CID 163644550

IUPAC3-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc([C@@H]3[C@@H](CCC(O)c4ccc(F)cc4)C(=O)N3c3ccc(F)cc3)cc2)c1
InChIInChI=1S/C31H25F2NO4/c32-24-10-8-20(9-11-24)28(35)17-16-27-29(34(30(27)36)26-14-12-25(33)13-15-26)21-6-4-19(5-7-21)22-2-1-3-23(18-22)31(37)38/h1-15,18,27-29,35H,16-17H2,(H,37,38)/t27-,28?,29-/m1/s1
InChIKeyIHDCZRJHXHKLKX-JWJOAQAPSA-N
MW513.54 g/mol
LogP6.55
Rot. Bonds8

About 3-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]benzoic acid

3-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]benzoic acid (PubChem CID 163644550) has the molecular formula C31H25F2NO4 and a molecular weight of 513.54 g/mol. Its IUPAC name is 3-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]benzoic acid
PubChem CID163644550
Molecular FormulaC31H25F2NO4
Molecular Weight513.54 g/mol
Exact Mass513.18
IUPAC Name3-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc([C@@H]3[C@@H](CCC(O)c4ccc(F)cc4)C(=O)N3c3ccc(F)cc3)cc2)c1
InChIInChI=1S/C31H25F2NO4/c32-24-10-8-20(9-11-24)28(35)17-16-27-29(34(30(27)36)26-14-12-25(33)13-15-26)21-6-4-19(5-7-21)22-2-1-3-23(18-22)31(37)38/h1-15,18,27-29,35H,16-17H2,(H,37,38)/t27-,28?,29-/m1/s1
InChIKeyIHDCZRJHXHKLKX-JWJOAQAPSA-N
XLogP6.55
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.54
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-phenylphenyl)azetidin-2-one
CID 59643937
5-[4-[1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]-2-hydroxybenzoic acid
CID 69117082
(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(2-hydroxy-4-phenylphenyl)-1-phenylazetidin-2-one
CID 141160315
(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
(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,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-[3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]azetidin-2-one
CID 69127064
1-(4-fluorophenyl)-4-(4-hydroxyphenyl)-3-(3-hydroxy-3-phenylpropyl)azetidin-2-one
CID 69439202
[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl] trifluoromethanesulfonate
CID 11398616
[4-[(2S,3S)-1-(4-fluorophenyl)-3-[(3R)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl] trifluoromethanesulfonate
CID 176842632
[4-[(2S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl] trifluoromethanesulfonate
CID 87107521
(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 3-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]benzoic acid?
The IUPAC name of 3-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]benzoic acid (CID 163644550) is 3-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]benzoic acid.
What is the SMILES notation for 3-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]benzoic acid?
The canonical SMILES for 3-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]benzoic acid is O=C(O)c1cccc(-c2ccc([C@@H]3[C@@H](CCC(O)c4ccc(F)cc4)C(=O)N3c3ccc(F)cc3)cc2)c1.
What is the InChIKey of 3-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]benzoic acid?
The InChIKey is IHDCZRJHXHKLKX-JWJOAQAPSA-N. The full InChI is InChI=1S/C31H25F2NO4/c32-24-10-8-20(9-11-24)28(35)17-16-27-29(34(30(27)36)26-14-12-25(33)13-15-26)21-6-4-19(5-7-21)22-2-1-3-23(18-22)31(37)38/h1-15,18,27-29,35H,16-17H2,(H,37,38)/t27-,28?,29-/m1/s1.
What are the key properties of 3-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]benzoic acid?
3-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]benzoic acid has a molecular weight of 513.54 g/mol, XLogP of 6.55, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]benzoic acid is sourced from PubChem (CID 163644550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).