1-[(1S,2S)-2-(4-aminophenoxy)-1-(4-fluorophenyl)-2-naphthalen-1-ylethyl]pyrrolidin-2-one

C28H25FN2O2 — CID 89016879

IUPAC1-[(1S,2S)-2-(4-aminophenoxy)-1-(4-fluorophenyl)-2-naphthalen-1-ylethyl]pyrrolidin-2-one
SMILESNc1ccc(O[C@@H](c2cccc3ccccc23)[C@H](c2ccc(F)cc2)N2CCCC2=O)cc1
InChIInChI=1S/C28H25FN2O2/c29-21-12-10-20(11-13-21)27(31-18-4-9-26(31)32)28(33-23-16-14-22(30)15-17-23)25-8-3-6-19-5-1-2-7-24(19)25/h1-3,5-8,10-17,27-28H,4,9,18,30H2/t27-,28-/m0/s1
InChIKeyUXOQKMICNGHWNW-NSOVKSMOSA-N
MW440.52 g/mol
LogP6.04
Rot. Bonds6

About 1-[(1S,2S)-2-(4-aminophenoxy)-1-(4-fluorophenyl)-2-naphthalen-1-ylethyl]pyrrolidin-2-one

1-[(1S,2S)-2-(4-aminophenoxy)-1-(4-fluorophenyl)-2-naphthalen-1-ylethyl]pyrrolidin-2-one (PubChem CID 89016879) has the molecular formula C28H25FN2O2 and a molecular weight of 440.52 g/mol. Its IUPAC name is 1-[(1S,2S)-2-(4-aminophenoxy)-1-(4-fluorophenyl)-2-naphthalen-1-ylethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(1S,2S)-2-(4-aminophenoxy)-1-(4-fluorophenyl)-2-naphthalen-1-ylethyl]pyrrolidin-2-one
PubChem CID89016879
Molecular FormulaC28H25FN2O2
Molecular Weight440.52 g/mol
Exact Mass440.19
IUPAC Name1-[(1S,2S)-2-(4-aminophenoxy)-1-(4-fluorophenyl)-2-naphthalen-1-ylethyl]pyrrolidin-2-one
SMILESNc1ccc(O[C@@H](c2cccc3ccccc23)[C@H](c2ccc(F)cc2)N2CCCC2=O)cc1
InChIInChI=1S/C28H25FN2O2/c29-21-12-10-20(11-13-21)27(31-18-4-9-26(31)32)28(33-23-16-14-22(30)15-17-23)25-8-3-6-19-5-1-2-7-24(19)25/h1-3,5-8,10-17,27-28H,4,9,18,30H2/t27-,28-/m0/s1
InChIKeyUXOQKMICNGHWNW-NSOVKSMOSA-N
XLogP6.04
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.52
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-2-(4-aminophenoxy)-1-(4-fluorophenyl)-2-naphthalen-1-ylethyl]pyrrolidin-2-one?
The IUPAC name of 1-[(1S,2S)-2-(4-aminophenoxy)-1-(4-fluorophenyl)-2-naphthalen-1-ylethyl]pyrrolidin-2-one (CID 89016879) is 1-[(1S,2S)-2-(4-aminophenoxy)-1-(4-fluorophenyl)-2-naphthalen-1-ylethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(1S,2S)-2-(4-aminophenoxy)-1-(4-fluorophenyl)-2-naphthalen-1-ylethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[(1S,2S)-2-(4-aminophenoxy)-1-(4-fluorophenyl)-2-naphthalen-1-ylethyl]pyrrolidin-2-one is Nc1ccc(O[C@@H](c2cccc3ccccc23)[C@H](c2ccc(F)cc2)N2CCCC2=O)cc1.
What is the InChIKey of 1-[(1S,2S)-2-(4-aminophenoxy)-1-(4-fluorophenyl)-2-naphthalen-1-ylethyl]pyrrolidin-2-one?
The InChIKey is UXOQKMICNGHWNW-NSOVKSMOSA-N. The full InChI is InChI=1S/C28H25FN2O2/c29-21-12-10-20(11-13-21)27(31-18-4-9-26(31)32)28(33-23-16-14-22(30)15-17-23)25-8-3-6-19-5-1-2-7-24(19)25/h1-3,5-8,10-17,27-28H,4,9,18,30H2/t27-,28-/m0/s1.
What are the key properties of 1-[(1S,2S)-2-(4-aminophenoxy)-1-(4-fluorophenyl)-2-naphthalen-1-ylethyl]pyrrolidin-2-one?
1-[(1S,2S)-2-(4-aminophenoxy)-1-(4-fluorophenyl)-2-naphthalen-1-ylethyl]pyrrolidin-2-one has a molecular weight of 440.52 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-2-(4-aminophenoxy)-1-(4-fluorophenyl)-2-naphthalen-1-ylethyl]pyrrolidin-2-one is sourced from PubChem (CID 89016879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).