(3R,4S)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)propyl]-4-[4-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]azetidin-2-one

C31H33F2NO6 — CID 23572679

IUPAC(3R,4S)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)propyl]-4-[4-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]azetidin-2-one
SMILESO=C1[C@H](CCCc2ccc(F)cc2)[C@@H](c2ccc(C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)N1c1ccc(F)cc1
InChIInChI=1S/C31H33F2NO6/c32-21-10-6-18(7-11-21)2-1-3-24-27(34(31(24)39)23-14-12-22(33)13-15-23)20-8-4-19(5-9-20)16-25-28(36)30(38)29(37)26(17-35)40-25/h4-15,24-30,35-38H,1-3,16-17H2/t24-,25-,26-,27-,28+,29-,30-/m1/s1
InChIKeyNKQASEZQXKMSRC-DCHSVBKASA-N
MW553.60 g/mol
LogP3.08
Rot. Bonds9

About (3R,4S)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)propyl]-4-[4-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]azetidin-2-one

(3R,4S)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)propyl]-4-[4-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]azetidin-2-one (PubChem CID 23572679) has the molecular formula C31H33F2NO6 and a molecular weight of 553.60 g/mol. Its IUPAC name is (3R,4S)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)propyl]-4-[4-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]azetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)propyl]-4-[4-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]azetidin-2-one
PubChem CID23572679
Molecular FormulaC31H33F2NO6
Molecular Weight553.60 g/mol
Exact Mass553.23
IUPAC Name(3R,4S)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)propyl]-4-[4-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]azetidin-2-one
SMILESO=C1[C@H](CCCc2ccc(F)cc2)[C@@H](c2ccc(C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)N1c1ccc(F)cc1
InChIInChI=1S/C31H33F2NO6/c32-21-10-6-18(7-11-21)2-1-3-24-27(34(31(24)39)23-14-12-22(33)13-15-23)20-8-4-19(5-9-20)16-25-28(36)30(38)29(37)26(17-35)40-25/h4-15,24-30,35-38H,1-3,16-17H2/t24-,25-,26-,27-,28+,29-,30-/m1/s1
InChIKeyNKQASEZQXKMSRC-DCHSVBKASA-N
XLogP3.08
TPSA110.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.60
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3R,4S)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)propyl]-4-[4-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]azetidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)propyl]-4-[4-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]azetidin-2-one?
The IUPAC name of (3R,4S)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)propyl]-4-[4-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]azetidin-2-one (CID 23572679) is (3R,4S)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)propyl]-4-[4-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]azetidin-2-one.
What is the SMILES notation for (3R,4S)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)propyl]-4-[4-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]azetidin-2-one?
The canonical SMILES for (3R,4S)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)propyl]-4-[4-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]azetidin-2-one is O=C1[C@H](CCCc2ccc(F)cc2)[C@@H](c2ccc(C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)N1c1ccc(F)cc1.
What is the InChIKey of (3R,4S)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)propyl]-4-[4-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]azetidin-2-one?
The InChIKey is NKQASEZQXKMSRC-DCHSVBKASA-N. The full InChI is InChI=1S/C31H33F2NO6/c32-21-10-6-18(7-11-21)2-1-3-24-27(34(31(24)39)23-14-12-22(33)13-15-23)20-8-4-19(5-9-20)16-25-28(36)30(38)29(37)26(17-35)40-25/h4-15,24-30,35-38H,1-3,16-17H2/t24-,25-,26-,27-,28+,29-,30-/m1/s1.
What are the key properties of (3R,4S)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)propyl]-4-[4-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]azetidin-2-one?
(3R,4S)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)propyl]-4-[4-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]azetidin-2-one has a molecular weight of 553.60 g/mol, XLogP of 3.08, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)propyl]-4-[4-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]azetidin-2-one is sourced from PubChem (CID 23572679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).