(4R)-1-[4-[4-(butylaminomethyl)phenyl]-3-fluorophenyl]-4-methylpyrrolidin-2-one

C22H27FN2O — CID 155016262

IUPAC(4R)-1-[4-[4-(butylaminomethyl)phenyl]-3-fluorophenyl]-4-methylpyrrolidin-2-one
SMILESCCCCNCc1ccc(-c2ccc(N3C[C@H](C)CC3=O)cc2F)cc1
InChIInChI=1S/C22H27FN2O/c1-3-4-11-24-14-17-5-7-18(8-6-17)20-10-9-19(13-21(20)23)25-15-16(2)12-22(25)26/h5-10,13,16,24H,3-4,11-12,14-15H2,1-2H3/t16-/m1/s1
InChIKeySJPRMLHDTKMSFX-MRXNPFEDSA-N
MW354.47 g/mol
LogP4.76
Rot. Bonds7

About (4R)-1-[4-[4-(butylaminomethyl)phenyl]-3-fluorophenyl]-4-methylpyrrolidin-2-one

(4R)-1-[4-[4-(butylaminomethyl)phenyl]-3-fluorophenyl]-4-methylpyrrolidin-2-one (PubChem CID 155016262) has the molecular formula C22H27FN2O and a molecular weight of 354.47 g/mol. Its IUPAC name is (4R)-1-[4-[4-(butylaminomethyl)phenyl]-3-fluorophenyl]-4-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-1-[4-[4-(butylaminomethyl)phenyl]-3-fluorophenyl]-4-methylpyrrolidin-2-one
PubChem CID155016262
Molecular FormulaC22H27FN2O
Molecular Weight354.47 g/mol
Exact Mass354.21
IUPAC Name(4R)-1-[4-[4-(butylaminomethyl)phenyl]-3-fluorophenyl]-4-methylpyrrolidin-2-one
SMILESCCCCNCc1ccc(-c2ccc(N3C[C@H](C)CC3=O)cc2F)cc1
InChIInChI=1S/C22H27FN2O/c1-3-4-11-24-14-17-5-7-18(8-6-17)20-10-9-19(13-21(20)23)25-15-16(2)12-22(25)26/h5-10,13,16,24H,3-4,11-12,14-15H2,1-2H3/t16-/m1/s1
InChIKeySJPRMLHDTKMSFX-MRXNPFEDSA-N
XLogP4.76
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4R)-1-[4-[4-(butylaminomethyl)phenyl]-3-fluorophenyl]-4-methylpyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R)-1-[4-[4-(butylaminomethyl)phenyl]-3-fluorophenyl]-4-methylpyrrolidin-2-one?
The IUPAC name of (4R)-1-[4-[4-(butylaminomethyl)phenyl]-3-fluorophenyl]-4-methylpyrrolidin-2-one (CID 155016262) is (4R)-1-[4-[4-(butylaminomethyl)phenyl]-3-fluorophenyl]-4-methylpyrrolidin-2-one.
What is the SMILES notation for (4R)-1-[4-[4-(butylaminomethyl)phenyl]-3-fluorophenyl]-4-methylpyrrolidin-2-one?
The canonical SMILES for (4R)-1-[4-[4-(butylaminomethyl)phenyl]-3-fluorophenyl]-4-methylpyrrolidin-2-one is CCCCNCc1ccc(-c2ccc(N3C[C@H](C)CC3=O)cc2F)cc1.
What is the InChIKey of (4R)-1-[4-[4-(butylaminomethyl)phenyl]-3-fluorophenyl]-4-methylpyrrolidin-2-one?
The InChIKey is SJPRMLHDTKMSFX-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H27FN2O/c1-3-4-11-24-14-17-5-7-18(8-6-17)20-10-9-19(13-21(20)23)25-15-16(2)12-22(25)26/h5-10,13,16,24H,3-4,11-12,14-15H2,1-2H3/t16-/m1/s1.
What are the key properties of (4R)-1-[4-[4-(butylaminomethyl)phenyl]-3-fluorophenyl]-4-methylpyrrolidin-2-one?
(4R)-1-[4-[4-(butylaminomethyl)phenyl]-3-fluorophenyl]-4-methylpyrrolidin-2-one has a molecular weight of 354.47 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-[4-[4-(butylaminomethyl)phenyl]-3-fluorophenyl]-4-methylpyrrolidin-2-one is sourced from PubChem (CID 155016262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).