(5S)-1-[(2,5-difluorophenyl)methyl]-5-[2-[(4-fluorophenyl)methylamino]ethyl]pyrrolidin-2-one

C20H21F3N2O — CID 42239593

IUPAC(5S)-1-[(2,5-difluorophenyl)methyl]-5-[2-[(4-fluorophenyl)methylamino]ethyl]pyrrolidin-2-one
SMILESO=C1CC[C@@H](CCNCc2ccc(F)cc2)N1Cc1cc(F)ccc1F
InChIInChI=1S/C20H21F3N2O/c21-16-3-1-14(2-4-16)12-24-10-9-18-6-8-20(26)25(18)13-15-11-17(22)5-7-19(15)23/h1-5,7,11,18,24H,6,8-10,12-13H2/t18-/m0/s1
InChIKeyCMAFDXRONKCVKN-SFHVURJKSA-N
MW362.39 g/mol
LogP3.77
Rot. Bonds7

About (5S)-1-[(2,5-difluorophenyl)methyl]-5-[2-[(4-fluorophenyl)methylamino]ethyl]pyrrolidin-2-one

(5S)-1-[(2,5-difluorophenyl)methyl]-5-[2-[(4-fluorophenyl)methylamino]ethyl]pyrrolidin-2-one (PubChem CID 42239593) has the molecular formula C20H21F3N2O and a molecular weight of 362.39 g/mol. Its IUPAC name is (5S)-1-[(2,5-difluorophenyl)methyl]-5-[2-[(4-fluorophenyl)methylamino]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-1-[(2,5-difluorophenyl)methyl]-5-[2-[(4-fluorophenyl)methylamino]ethyl]pyrrolidin-2-one
PubChem CID42239593
Molecular FormulaC20H21F3N2O
Molecular Weight362.39 g/mol
Exact Mass362.16
IUPAC Name(5S)-1-[(2,5-difluorophenyl)methyl]-5-[2-[(4-fluorophenyl)methylamino]ethyl]pyrrolidin-2-one
SMILESO=C1CC[C@@H](CCNCc2ccc(F)cc2)N1Cc1cc(F)ccc1F
InChIInChI=1S/C20H21F3N2O/c21-16-3-1-14(2-4-16)12-24-10-9-18-6-8-20(26)25(18)13-15-11-17(22)5-7-19(15)23/h1-5,7,11,18,24H,6,8-10,12-13H2/t18-/m0/s1
InChIKeyCMAFDXRONKCVKN-SFHVURJKSA-N
XLogP3.77
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-1-[(2,5-difluorophenyl)methyl]-5-[2-[(4-fluorophenyl)methylamino]ethyl]pyrrolidin-2-one?
The IUPAC name of (5S)-1-[(2,5-difluorophenyl)methyl]-5-[2-[(4-fluorophenyl)methylamino]ethyl]pyrrolidin-2-one (CID 42239593) is (5S)-1-[(2,5-difluorophenyl)methyl]-5-[2-[(4-fluorophenyl)methylamino]ethyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-1-[(2,5-difluorophenyl)methyl]-5-[2-[(4-fluorophenyl)methylamino]ethyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-1-[(2,5-difluorophenyl)methyl]-5-[2-[(4-fluorophenyl)methylamino]ethyl]pyrrolidin-2-one is O=C1CC[C@@H](CCNCc2ccc(F)cc2)N1Cc1cc(F)ccc1F.
What is the InChIKey of (5S)-1-[(2,5-difluorophenyl)methyl]-5-[2-[(4-fluorophenyl)methylamino]ethyl]pyrrolidin-2-one?
The InChIKey is CMAFDXRONKCVKN-SFHVURJKSA-N. The full InChI is InChI=1S/C20H21F3N2O/c21-16-3-1-14(2-4-16)12-24-10-9-18-6-8-20(26)25(18)13-15-11-17(22)5-7-19(15)23/h1-5,7,11,18,24H,6,8-10,12-13H2/t18-/m0/s1.
What are the key properties of (5S)-1-[(2,5-difluorophenyl)methyl]-5-[2-[(4-fluorophenyl)methylamino]ethyl]pyrrolidin-2-one?
(5S)-1-[(2,5-difluorophenyl)methyl]-5-[2-[(4-fluorophenyl)methylamino]ethyl]pyrrolidin-2-one has a molecular weight of 362.39 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[(2,5-difluorophenyl)methyl]-5-[2-[(4-fluorophenyl)methylamino]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 42239593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).