(3R,4S)-1-(3,5-difluorophenyl)-4-(4-methoxyphenyl)-3-(3-phenylpropyl)azetidin-2-one

C25H23F2NO2 — CID 10692769

IUPAC(3R,4S)-1-(3,5-difluorophenyl)-4-(4-methoxyphenyl)-3-(3-phenylpropyl)azetidin-2-one
SMILESCOc1ccc([C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C25H23F2NO2/c1-30-22-12-10-18(11-13-22)24-23(9-5-8-17-6-3-2-4-7-17)25(29)28(24)21-15-19(26)14-20(27)16-21/h2-4,6-7,10-16,23-24H,5,8-9H2,1H3/t23-,24-/m1/s1
InChIKeyVAETZINCCNPEDR-DNQXCXABSA-N
MW407.46 g/mol
LogP5.70
Rot. Bonds7

About (3R,4S)-1-(3,5-difluorophenyl)-4-(4-methoxyphenyl)-3-(3-phenylpropyl)azetidin-2-one

(3R,4S)-1-(3,5-difluorophenyl)-4-(4-methoxyphenyl)-3-(3-phenylpropyl)azetidin-2-one (PubChem CID 10692769) has the molecular formula C25H23F2NO2 and a molecular weight of 407.46 g/mol. Its IUPAC name is (3R,4S)-1-(3,5-difluorophenyl)-4-(4-methoxyphenyl)-3-(3-phenylpropyl)azetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-1-(3,5-difluorophenyl)-4-(4-methoxyphenyl)-3-(3-phenylpropyl)azetidin-2-one
PubChem CID10692769
Molecular FormulaC25H23F2NO2
Molecular Weight407.46 g/mol
Exact Mass407.17
IUPAC Name(3R,4S)-1-(3,5-difluorophenyl)-4-(4-methoxyphenyl)-3-(3-phenylpropyl)azetidin-2-one
SMILESCOc1ccc([C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C25H23F2NO2/c1-30-22-12-10-18(11-13-22)24-23(9-5-8-17-6-3-2-4-7-17)25(29)28(24)21-15-19(26)14-20(27)16-21/h2-4,6-7,10-16,23-24H,5,8-9H2,1H3/t23-,24-/m1/s1
InChIKeyVAETZINCCNPEDR-DNQXCXABSA-N
XLogP5.70
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.46
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(3,5-difluorophenyl)-4-(4-methoxyphenyl)-3-(3-phenylpropyl)azetidin-2-one?
The IUPAC name of (3R,4S)-1-(3,5-difluorophenyl)-4-(4-methoxyphenyl)-3-(3-phenylpropyl)azetidin-2-one (CID 10692769) is (3R,4S)-1-(3,5-difluorophenyl)-4-(4-methoxyphenyl)-3-(3-phenylpropyl)azetidin-2-one.
What is the SMILES notation for (3R,4S)-1-(3,5-difluorophenyl)-4-(4-methoxyphenyl)-3-(3-phenylpropyl)azetidin-2-one?
The canonical SMILES for (3R,4S)-1-(3,5-difluorophenyl)-4-(4-methoxyphenyl)-3-(3-phenylpropyl)azetidin-2-one is COc1ccc([C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c2cc(F)cc(F)c2)cc1.
What is the InChIKey of (3R,4S)-1-(3,5-difluorophenyl)-4-(4-methoxyphenyl)-3-(3-phenylpropyl)azetidin-2-one?
The InChIKey is VAETZINCCNPEDR-DNQXCXABSA-N. The full InChI is InChI=1S/C25H23F2NO2/c1-30-22-12-10-18(11-13-22)24-23(9-5-8-17-6-3-2-4-7-17)25(29)28(24)21-15-19(26)14-20(27)16-21/h2-4,6-7,10-16,23-24H,5,8-9H2,1H3/t23-,24-/m1/s1.
What are the key properties of (3R,4S)-1-(3,5-difluorophenyl)-4-(4-methoxyphenyl)-3-(3-phenylpropyl)azetidin-2-one?
(3R,4S)-1-(3,5-difluorophenyl)-4-(4-methoxyphenyl)-3-(3-phenylpropyl)azetidin-2-one has a molecular weight of 407.46 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(3,5-difluorophenyl)-4-(4-methoxyphenyl)-3-(3-phenylpropyl)azetidin-2-one is sourced from PubChem (CID 10692769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).