4-bromo-N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]butanamide

C16H20BrFN2O2 — CID 16919535

IUPAC4-bromo-N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]butanamide
SMILESO=C(CCCBr)NCC1CC(=O)N(Cc2ccc(F)cc2)C1
InChIInChI=1S/C16H20BrFN2O2/c17-7-1-2-15(21)19-9-13-8-16(22)20(11-13)10-12-3-5-14(18)6-4-12/h3-6,13H,1-2,7-11H2,(H,19,21)
InChIKeyRWEMBUOSWYXVJM-UHFFFAOYSA-N
MW371.25 g/mol
LogP2.47
Rot. Bonds7

About 4-bromo-N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]butanamide

4-bromo-N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]butanamide (PubChem CID 16919535) has the molecular formula C16H20BrFN2O2 and a molecular weight of 371.25 g/mol. Its IUPAC name is 4-bromo-N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]butanamide.

Molecular Properties

Compound Name4-bromo-N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]butanamide
PubChem CID16919535
Molecular FormulaC16H20BrFN2O2
Molecular Weight371.25 g/mol
Exact Mass370.07
IUPAC Name4-bromo-N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]butanamide
SMILESO=C(CCCBr)NCC1CC(=O)N(Cc2ccc(F)cc2)C1
InChIInChI=1S/C16H20BrFN2O2/c17-7-1-2-15(21)19-9-13-8-16(22)20(11-13)10-12-3-5-14(18)6-4-12/h3-6,13H,1-2,7-11H2,(H,19,21)
InChIKeyRWEMBUOSWYXVJM-UHFFFAOYSA-N
XLogP2.47
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.25
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-cyclopentyl-N-[[(3S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]propanamide
CID 40911327
N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]acetamide
CID 16919398
(Z)-N-[[(3R)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]but-2-enamide
CID 40911334
N-[[(3S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-2-methoxyacetamide
CID 40911335
N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]cyclopentanecarboxamide
CID 16919409
2-ethoxy-N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]acetamide
CID 16919418
1-(4-fluorophenyl)-3-[[(3S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]urea
CID 40923279
2-ethyl-N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]butanamide
CID 16919406
ethyl 2-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methylamino]-2-oxoacetate
CID 16919419
N-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-2-phenylacetamide
CID 16919346
N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-3-(4-fluorophenyl)propanamide
CID 110719904
1-[[(3S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 40923512

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]butanamide?
The IUPAC name of 4-bromo-N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]butanamide (CID 16919535) is 4-bromo-N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]butanamide.
What is the SMILES notation for 4-bromo-N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]butanamide?
The canonical SMILES for 4-bromo-N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]butanamide is O=C(CCCBr)NCC1CC(=O)N(Cc2ccc(F)cc2)C1.
What is the InChIKey of 4-bromo-N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]butanamide?
The InChIKey is RWEMBUOSWYXVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrFN2O2/c17-7-1-2-15(21)19-9-13-8-16(22)20(11-13)10-12-3-5-14(18)6-4-12/h3-6,13H,1-2,7-11H2,(H,19,21).
What are the key properties of 4-bromo-N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]butanamide?
4-bromo-N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]butanamide has a molecular weight of 371.25 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]butanamide is sourced from PubChem (CID 16919535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).