1-[(3-chlorophenyl)methyl]-5-[2-[(4-fluorophenyl)methylamino]ethyl]pyrrolidin-2-one

C20H22ClFN2O — CID 45200065

IUPAC1-[(3-chlorophenyl)methyl]-5-[2-[(4-fluorophenyl)methylamino]ethyl]pyrrolidin-2-one
SMILESO=C1CCC(CCNCc2ccc(F)cc2)N1Cc1cccc(Cl)c1
InChIInChI=1S/C20H22ClFN2O/c21-17-3-1-2-16(12-17)14-24-19(8-9-20(24)25)10-11-23-13-15-4-6-18(22)7-5-15/h1-7,12,19,23H,8-11,13-14H2
InChIKeyPYQDJIDRLKOSCW-UHFFFAOYSA-N
MW360.86 g/mol
LogP4.15
Rot. Bonds7

About 1-[(3-chlorophenyl)methyl]-5-[2-[(4-fluorophenyl)methylamino]ethyl]pyrrolidin-2-one

1-[(3-chlorophenyl)methyl]-5-[2-[(4-fluorophenyl)methylamino]ethyl]pyrrolidin-2-one (PubChem CID 45200065) has the molecular formula C20H22ClFN2O and a molecular weight of 360.86 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-5-[2-[(4-fluorophenyl)methylamino]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-5-[2-[(4-fluorophenyl)methylamino]ethyl]pyrrolidin-2-one
PubChem CID45200065
Molecular FormulaC20H22ClFN2O
Molecular Weight360.86 g/mol
Exact Mass360.14
IUPAC Name1-[(3-chlorophenyl)methyl]-5-[2-[(4-fluorophenyl)methylamino]ethyl]pyrrolidin-2-one
SMILESO=C1CCC(CCNCc2ccc(F)cc2)N1Cc1cccc(Cl)c1
InChIInChI=1S/C20H22ClFN2O/c21-17-3-1-2-16(12-17)14-24-19(8-9-20(24)25)10-11-23-13-15-4-6-18(22)7-5-15/h1-7,12,19,23H,8-11,13-14H2
InChIKeyPYQDJIDRLKOSCW-UHFFFAOYSA-N
XLogP4.15
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.86
LogP ≤ 54.15
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

CID 25011732
CID 25011732
CID 44237081
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CID 20968164
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CID 44237086
CID 44237086
CID 71449446
CID 71449446
CID 42615253
CID 42615253
CID 11450265
CID 11450265
CID 11450266
CID 11450266
CID 44448660
CID 44448660
CID 4881897
CID 4881897
CID 4883960
CID 4883960
CID 17173959
CID 17173959

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-5-[2-[(4-fluorophenyl)methylamino]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-5-[2-[(4-fluorophenyl)methylamino]ethyl]pyrrolidin-2-one (CID 45200065) is 1-[(3-chlorophenyl)methyl]-5-[2-[(4-fluorophenyl)methylamino]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-5-[2-[(4-fluorophenyl)methylamino]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-5-[2-[(4-fluorophenyl)methylamino]ethyl]pyrrolidin-2-one is O=C1CCC(CCNCc2ccc(F)cc2)N1Cc1cccc(Cl)c1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-5-[2-[(4-fluorophenyl)methylamino]ethyl]pyrrolidin-2-one?
The InChIKey is PYQDJIDRLKOSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN2O/c21-17-3-1-2-16(12-17)14-24-19(8-9-20(24)25)10-11-23-13-15-4-6-18(22)7-5-15/h1-7,12,19,23H,8-11,13-14H2.
What are the key properties of 1-[(3-chlorophenyl)methyl]-5-[2-[(4-fluorophenyl)methylamino]ethyl]pyrrolidin-2-one?
1-[(3-chlorophenyl)methyl]-5-[2-[(4-fluorophenyl)methylamino]ethyl]pyrrolidin-2-one has a molecular weight of 360.86 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-5-[2-[(4-fluorophenyl)methylamino]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 45200065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).