4-[4-(aminomethyl)phenyl]-1-(4-fluorophenyl)-3-(3-hydroxy-3-phenylpropyl)azetidin-2-one

C25H25FN2O2 — CID 18374571

IUPAC4-[4-(aminomethyl)phenyl]-1-(4-fluorophenyl)-3-(3-hydroxy-3-phenylpropyl)azetidin-2-one
SMILESNCc1ccc(C2C(CCC(O)c3ccccc3)C(=O)N2c2ccc(F)cc2)cc1
InChIInChI=1S/C25H25FN2O2/c26-20-10-12-21(13-11-20)28-24(19-8-6-17(16-27)7-9-19)22(25(28)30)14-15-23(29)18-4-2-1-3-5-18/h1-13,22-24,29H,14-16,27H2
InChIKeyLDWSGXXRMGTSMS-UHFFFAOYSA-N
MW404.49 g/mol
LogP4.50
Rot. Bonds7

About 4-[4-(aminomethyl)phenyl]-1-(4-fluorophenyl)-3-(3-hydroxy-3-phenylpropyl)azetidin-2-one

4-[4-(aminomethyl)phenyl]-1-(4-fluorophenyl)-3-(3-hydroxy-3-phenylpropyl)azetidin-2-one (PubChem CID 18374571) has the molecular formula C25H25FN2O2 and a molecular weight of 404.49 g/mol. Its IUPAC name is 4-[4-(aminomethyl)phenyl]-1-(4-fluorophenyl)-3-(3-hydroxy-3-phenylpropyl)azetidin-2-one.

Molecular Properties

Compound Name4-[4-(aminomethyl)phenyl]-1-(4-fluorophenyl)-3-(3-hydroxy-3-phenylpropyl)azetidin-2-one
PubChem CID18374571
Molecular FormulaC25H25FN2O2
Molecular Weight404.49 g/mol
Exact Mass404.19
IUPAC Name4-[4-(aminomethyl)phenyl]-1-(4-fluorophenyl)-3-(3-hydroxy-3-phenylpropyl)azetidin-2-one
SMILESNCc1ccc(C2C(CCC(O)c3ccccc3)C(=O)N2c2ccc(F)cc2)cc1
InChIInChI=1S/C25H25FN2O2/c26-20-10-12-21(13-11-20)28-24(19-8-6-17(16-27)7-9-19)22(25(28)30)14-15-23(29)18-4-2-1-3-5-18/h1-13,22-24,29H,14-16,27H2
InChIKeyLDWSGXXRMGTSMS-UHFFFAOYSA-N
XLogP4.50
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(aminomethyl)phenyl]-1-(4-fluorophenyl)-3-(3-hydroxy-3-phenylpropyl)azetidin-2-one?
The IUPAC name of 4-[4-(aminomethyl)phenyl]-1-(4-fluorophenyl)-3-(3-hydroxy-3-phenylpropyl)azetidin-2-one (CID 18374571) is 4-[4-(aminomethyl)phenyl]-1-(4-fluorophenyl)-3-(3-hydroxy-3-phenylpropyl)azetidin-2-one.
What is the SMILES notation for 4-[4-(aminomethyl)phenyl]-1-(4-fluorophenyl)-3-(3-hydroxy-3-phenylpropyl)azetidin-2-one?
The canonical SMILES for 4-[4-(aminomethyl)phenyl]-1-(4-fluorophenyl)-3-(3-hydroxy-3-phenylpropyl)azetidin-2-one is NCc1ccc(C2C(CCC(O)c3ccccc3)C(=O)N2c2ccc(F)cc2)cc1.
What is the InChIKey of 4-[4-(aminomethyl)phenyl]-1-(4-fluorophenyl)-3-(3-hydroxy-3-phenylpropyl)azetidin-2-one?
The InChIKey is LDWSGXXRMGTSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O2/c26-20-10-12-21(13-11-20)28-24(19-8-6-17(16-27)7-9-19)22(25(28)30)14-15-23(29)18-4-2-1-3-5-18/h1-13,22-24,29H,14-16,27H2.
What are the key properties of 4-[4-(aminomethyl)phenyl]-1-(4-fluorophenyl)-3-(3-hydroxy-3-phenylpropyl)azetidin-2-one?
4-[4-(aminomethyl)phenyl]-1-(4-fluorophenyl)-3-(3-hydroxy-3-phenylpropyl)azetidin-2-one has a molecular weight of 404.49 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(aminomethyl)phenyl]-1-(4-fluorophenyl)-3-(3-hydroxy-3-phenylpropyl)azetidin-2-one is sourced from PubChem (CID 18374571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).