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

C34H40FNO6 — CID 71160778

IUPAC(3R,4S)-1-(4-fluorophenyl)-3-[3-(4-propylphenyl)propyl]-4-[4-[[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]azetidin-2-one
SMILESCCCc1ccc(CCC[C@H]2C(=O)N(c3ccc(F)cc3)[C@@H]2c2ccc(CC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1
InChIInChI=1S/C34H40FNO6/c1-2-4-21-7-9-22(10-8-21)5-3-6-27-30(36(34(27)41)26-17-15-25(35)16-18-26)24-13-11-23(12-14-24)19-28-31(38)33(40)32(39)29(20-37)42-28/h7-18,27-33,37-40H,2-6,19-20H2,1H3/t27-,28?,29-,30-,31+,32-,33-/m1/s1
InChIKeySGXFDQPSFRPLGF-VGHGKKPLSA-N
MW577.69 g/mol
LogP3.89
Rot. Bonds11

About (3R,4S)-1-(4-fluorophenyl)-3-[3-(4-propylphenyl)propyl]-4-[4-[[(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-propylphenyl)propyl]-4-[4-[[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]azetidin-2-one (PubChem CID 71160778) has the molecular formula C34H40FNO6 and a molecular weight of 577.69 g/mol. Its IUPAC name is (3R,4S)-1-(4-fluorophenyl)-3-[3-(4-propylphenyl)propyl]-4-[4-[[(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-propylphenyl)propyl]-4-[4-[[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]azetidin-2-one
PubChem CID71160778
Molecular FormulaC34H40FNO6
Molecular Weight577.69 g/mol
Exact Mass577.28
IUPAC Name(3R,4S)-1-(4-fluorophenyl)-3-[3-(4-propylphenyl)propyl]-4-[4-[[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]azetidin-2-one
SMILESCCCc1ccc(CCC[C@H]2C(=O)N(c3ccc(F)cc3)[C@@H]2c2ccc(CC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1
InChIInChI=1S/C34H40FNO6/c1-2-4-21-7-9-22(10-8-21)5-3-6-27-30(36(34(27)41)26-17-15-25(35)16-18-26)24-13-11-23(12-14-24)19-28-31(38)33(40)32(39)29(20-37)42-28/h7-18,27-33,37-40H,2-6,19-20H2,1H3/t27-,28?,29-,30-,31+,32-,33-/m1/s1
InChIKeySGXFDQPSFRPLGF-VGHGKKPLSA-N
XLogP3.89
TPSA110.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.69
LogP ≤ 53.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3R,4S)-1-(4-fluorophenyl)-3-[3-(4-propylphenyl)propyl]-4-[4-[[(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-propylphenyl)propyl]-4-[4-[[(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-propylphenyl)propyl]-4-[4-[[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]azetidin-2-one (CID 71160778) is (3R,4S)-1-(4-fluorophenyl)-3-[3-(4-propylphenyl)propyl]-4-[4-[[(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-propylphenyl)propyl]-4-[4-[[(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-propylphenyl)propyl]-4-[4-[[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]azetidin-2-one is CCCc1ccc(CCC[C@H]2C(=O)N(c3ccc(F)cc3)[C@@H]2c2ccc(CC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1.
What is the InChIKey of (3R,4S)-1-(4-fluorophenyl)-3-[3-(4-propylphenyl)propyl]-4-[4-[[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]azetidin-2-one?
The InChIKey is SGXFDQPSFRPLGF-VGHGKKPLSA-N. The full InChI is InChI=1S/C34H40FNO6/c1-2-4-21-7-9-22(10-8-21)5-3-6-27-30(36(34(27)41)26-17-15-25(35)16-18-26)24-13-11-23(12-14-24)19-28-31(38)33(40)32(39)29(20-37)42-28/h7-18,27-33,37-40H,2-6,19-20H2,1H3/t27-,28?,29-,30-,31+,32-,33-/m1/s1.
What are the key properties of (3R,4S)-1-(4-fluorophenyl)-3-[3-(4-propylphenyl)propyl]-4-[4-[[(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-propylphenyl)propyl]-4-[4-[[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]azetidin-2-one has a molecular weight of 577.69 g/mol, XLogP of 3.89, 11 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-propylphenyl)propyl]-4-[4-[[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]azetidin-2-one is sourced from PubChem (CID 71160778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).