1-[(1R)-2-(4-aminophenoxy)-2-(3,4-difluorophenyl)-1-(4-fluorophenyl)ethyl]pyrrolidin-2-one

C24H21F3N2O2 — CID 163487945

IUPAC1-[(1R)-2-(4-aminophenoxy)-2-(3,4-difluorophenyl)-1-(4-fluorophenyl)ethyl]pyrrolidin-2-one
SMILESNc1ccc(OC(c2ccc(F)c(F)c2)[C@@H](c2ccc(F)cc2)N2CCCC2=O)cc1
InChIInChI=1S/C24H21F3N2O2/c25-17-6-3-15(4-7-17)23(29-13-1-2-22(29)30)24(16-5-12-20(26)21(27)14-16)31-19-10-8-18(28)9-11-19/h3-12,14,23-24H,1-2,13,28H2/t23-,24?/m1/s1
InChIKeyCKDRPRZOIRZTQH-MIHMCVIASA-N
MW426.44 g/mol
LogP5.17
Rot. Bonds6

About 1-[(1R)-2-(4-aminophenoxy)-2-(3,4-difluorophenyl)-1-(4-fluorophenyl)ethyl]pyrrolidin-2-one

1-[(1R)-2-(4-aminophenoxy)-2-(3,4-difluorophenyl)-1-(4-fluorophenyl)ethyl]pyrrolidin-2-one (PubChem CID 163487945) has the molecular formula C24H21F3N2O2 and a molecular weight of 426.44 g/mol. Its IUPAC name is 1-[(1R)-2-(4-aminophenoxy)-2-(3,4-difluorophenyl)-1-(4-fluorophenyl)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(1R)-2-(4-aminophenoxy)-2-(3,4-difluorophenyl)-1-(4-fluorophenyl)ethyl]pyrrolidin-2-one
PubChem CID163487945
Molecular FormulaC24H21F3N2O2
Molecular Weight426.44 g/mol
Exact Mass426.16
IUPAC Name1-[(1R)-2-(4-aminophenoxy)-2-(3,4-difluorophenyl)-1-(4-fluorophenyl)ethyl]pyrrolidin-2-one
SMILESNc1ccc(OC(c2ccc(F)c(F)c2)[C@@H](c2ccc(F)cc2)N2CCCC2=O)cc1
InChIInChI=1S/C24H21F3N2O2/c25-17-6-3-15(4-7-17)23(29-13-1-2-22(29)30)24(16-5-12-20(26)21(27)14-16)31-19-10-8-18(28)9-11-19/h3-12,14,23-24H,1-2,13,28H2/t23-,24?/m1/s1
InChIKeyCKDRPRZOIRZTQH-MIHMCVIASA-N
XLogP5.17
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.44
LogP ≤ 55.17
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-[(1R)-2-(4-aminophenoxy)-2-(3,4-difluorophenyl)-1-(4-fluorophenyl)ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[(1R)-2-(4-aminophenoxy)-2-(3,4-difluorophenyl)-1-(4-fluorophenyl)ethyl]pyrrolidin-2-one (CID 163487945) is 1-[(1R)-2-(4-aminophenoxy)-2-(3,4-difluorophenyl)-1-(4-fluorophenyl)ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(1R)-2-(4-aminophenoxy)-2-(3,4-difluorophenyl)-1-(4-fluorophenyl)ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[(1R)-2-(4-aminophenoxy)-2-(3,4-difluorophenyl)-1-(4-fluorophenyl)ethyl]pyrrolidin-2-one is Nc1ccc(OC(c2ccc(F)c(F)c2)[C@@H](c2ccc(F)cc2)N2CCCC2=O)cc1.
What is the InChIKey of 1-[(1R)-2-(4-aminophenoxy)-2-(3,4-difluorophenyl)-1-(4-fluorophenyl)ethyl]pyrrolidin-2-one?
The InChIKey is CKDRPRZOIRZTQH-MIHMCVIASA-N. The full InChI is InChI=1S/C24H21F3N2O2/c25-17-6-3-15(4-7-17)23(29-13-1-2-22(29)30)24(16-5-12-20(26)21(27)14-16)31-19-10-8-18(28)9-11-19/h3-12,14,23-24H,1-2,13,28H2/t23-,24?/m1/s1.
What are the key properties of 1-[(1R)-2-(4-aminophenoxy)-2-(3,4-difluorophenyl)-1-(4-fluorophenyl)ethyl]pyrrolidin-2-one?
1-[(1R)-2-(4-aminophenoxy)-2-(3,4-difluorophenyl)-1-(4-fluorophenyl)ethyl]pyrrolidin-2-one has a molecular weight of 426.44 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-2-(4-aminophenoxy)-2-(3,4-difluorophenyl)-1-(4-fluorophenyl)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 163487945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).