1-[(2,6-difluorophenyl)methyl]-5-[2-[(3-methylphenyl)methylamino]ethyl]pyrrolidin-2-one

C21H24F2N2O — CID 45180876

IUPAC1-[(2,6-difluorophenyl)methyl]-5-[2-[(3-methylphenyl)methylamino]ethyl]pyrrolidin-2-one
SMILESCc1cccc(CNCCC2CCC(=O)N2Cc2c(F)cccc2F)c1
InChIInChI=1S/C21H24F2N2O/c1-15-4-2-5-16(12-15)13-24-11-10-17-8-9-21(26)25(17)14-18-19(22)6-3-7-20(18)23/h2-7,12,17,24H,8-11,13-14H2,1H3
InChIKeyHOJVJOXRWCYYBY-UHFFFAOYSA-N
MW358.43 g/mol
LogP3.94
Rot. Bonds7

About 1-[(2,6-difluorophenyl)methyl]-5-[2-[(3-methylphenyl)methylamino]ethyl]pyrrolidin-2-one

1-[(2,6-difluorophenyl)methyl]-5-[2-[(3-methylphenyl)methylamino]ethyl]pyrrolidin-2-one (PubChem CID 45180876) has the molecular formula C21H24F2N2O and a molecular weight of 358.43 g/mol. Its IUPAC name is 1-[(2,6-difluorophenyl)methyl]-5-[2-[(3-methylphenyl)methylamino]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(2,6-difluorophenyl)methyl]-5-[2-[(3-methylphenyl)methylamino]ethyl]pyrrolidin-2-one
PubChem CID45180876
Molecular FormulaC21H24F2N2O
Molecular Weight358.43 g/mol
Exact Mass358.19
IUPAC Name1-[(2,6-difluorophenyl)methyl]-5-[2-[(3-methylphenyl)methylamino]ethyl]pyrrolidin-2-one
SMILESCc1cccc(CNCCC2CCC(=O)N2Cc2c(F)cccc2F)c1
InChIInChI=1S/C21H24F2N2O/c1-15-4-2-5-16(12-15)13-24-11-10-17-8-9-21(26)25(17)14-18-19(22)6-3-7-20(18)23/h2-7,12,17,24H,8-11,13-14H2,1H3
InChIKeyHOJVJOXRWCYYBY-UHFFFAOYSA-N
XLogP3.94
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 53.94
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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Related Compounds

1-[(2-chlorophenyl)methyl]-5-[2-[(3-methylphenyl)methylamino]ethyl]pyrrolidin-2-one
CID 45176405
5-[2-[(3-methylphenyl)methylamino]ethyl]-1-(3-methylsulfanylpropyl)pyrrolidin-2-one
CID 45238572
(5R)-1-[(3-fluorophenyl)methyl]-5-[2-[(2-fluorophenyl)methylamino]ethyl]pyrrolidin-2-one
CID 42377292
5-[2-[(3-fluorophenyl)methylamino]ethyl]-1-(2-methylpropyl)pyrrolidin-2-one
CID 45250614
1-[(3-fluoro-4-methylphenyl)methyl]-5-[2-[(2-fluorophenyl)methylamino]ethyl]pyrrolidin-2-one
CID 45195483
(5R)-1-[(2,5-difluorophenyl)methyl]-5-[2-[(3-methoxyphenyl)methylamino]ethyl]pyrrolidin-2-one
CID 26280880
(5R)-1-[(4-chlorophenyl)methyl]-5-[2-[(3-methoxyphenyl)methylamino]ethyl]pyrrolidin-2-one
CID 26356442
(5R)-5-[2-[(3-fluorophenyl)methylamino]ethyl]-1-(3-methylbutyl)pyrrolidin-2-one
CID 129490823
(5R)-5-[2-[(4-fluorophenyl)methylamino]ethyl]-1-[(2-methylphenyl)methyl]pyrrolidin-2-one
CID 42235949
(5R)-5-[2-[(4-fluorophenyl)methylamino]ethyl]-1-[(6-methyl-2-pyridinyl)methyl]pyrrolidin-2-one
CID 42330575
(5S)-1-[(2,5-difluorophenyl)methyl]-5-[2-[(4-fluorophenyl)methylamino]ethyl]pyrrolidin-2-one
CID 42239593
(5S)-1-[(5-fluoro-2-methylphenyl)methyl]-5-[2-(pyridin-3-ylmethylamino)ethyl]pyrrolidin-2-one
CID 125163435

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-difluorophenyl)methyl]-5-[2-[(3-methylphenyl)methylamino]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[(2,6-difluorophenyl)methyl]-5-[2-[(3-methylphenyl)methylamino]ethyl]pyrrolidin-2-one (CID 45180876) is 1-[(2,6-difluorophenyl)methyl]-5-[2-[(3-methylphenyl)methylamino]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(2,6-difluorophenyl)methyl]-5-[2-[(3-methylphenyl)methylamino]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[(2,6-difluorophenyl)methyl]-5-[2-[(3-methylphenyl)methylamino]ethyl]pyrrolidin-2-one is Cc1cccc(CNCCC2CCC(=O)N2Cc2c(F)cccc2F)c1.
What is the InChIKey of 1-[(2,6-difluorophenyl)methyl]-5-[2-[(3-methylphenyl)methylamino]ethyl]pyrrolidin-2-one?
The InChIKey is HOJVJOXRWCYYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N2O/c1-15-4-2-5-16(12-15)13-24-11-10-17-8-9-21(26)25(17)14-18-19(22)6-3-7-20(18)23/h2-7,12,17,24H,8-11,13-14H2,1H3.
What are the key properties of 1-[(2,6-difluorophenyl)methyl]-5-[2-[(3-methylphenyl)methylamino]ethyl]pyrrolidin-2-one?
1-[(2,6-difluorophenyl)methyl]-5-[2-[(3-methylphenyl)methylamino]ethyl]pyrrolidin-2-one has a molecular weight of 358.43 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-difluorophenyl)methyl]-5-[2-[(3-methylphenyl)methylamino]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 45180876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).