1-acetyl-N-[(5-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide

C14H16BrFN2O2 — CID 47162787

IUPAC1-acetyl-N-[(5-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N1CCCC1C(=O)NCc1cc(Br)ccc1F
InChIInChI=1S/C14H16BrFN2O2/c1-9(19)18-6-2-3-13(18)14(20)17-8-10-7-11(15)4-5-12(10)16/h4-5,7,13H,2-3,6,8H2,1H3,(H,17,20)
InChIKeyHJHVOYOHKFEKBZ-UHFFFAOYSA-N
MW343.20 g/mol
LogP2.22
Rot. Bonds3

About 1-acetyl-N-[(5-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide

1-acetyl-N-[(5-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 47162787) has the molecular formula C14H16BrFN2O2 and a molecular weight of 343.20 g/mol. Its IUPAC name is 1-acetyl-N-[(5-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-[(5-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID47162787
Molecular FormulaC14H16BrFN2O2
Molecular Weight343.20 g/mol
Exact Mass342.04
IUPAC Name1-acetyl-N-[(5-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N1CCCC1C(=O)NCc1cc(Br)ccc1F
InChIInChI=1S/C14H16BrFN2O2/c1-9(19)18-6-2-3-13(18)14(20)17-8-10-7-11(15)4-5-12(10)16/h4-5,7,13H,2-3,6,8H2,1H3,(H,17,20)
InChIKeyHJHVOYOHKFEKBZ-UHFFFAOYSA-N
XLogP2.22
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.20
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-acetyl-N-[(5-chloro-2-methylphenyl)methyl]piperidine-2-carboxamide
CID 119044208
N-[(5-bromo-2-fluorophenyl)methyl]-1-methylpiperazine-2-carboxamide
CID 115177804
methyl 2-[(2-fluorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 110754462
N-[(5-bromo-2-fluorophenyl)methyl]-5-methyloxolane-2-carboxamide
CID 80980336
N-[(5-bromo-2-fluorophenyl)methyl]-2-oxopropanamide
CID 115175686
(2S)-1-acetyl-N-[[2-(2-fluorophenoxy)-3-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 42198821
(2R)-N-[(2-fluoro-5-methylphenyl)methyl]-1-[(3S)-piperidine-3-carbonyl]pyrrolidine-2-carboxamide
CID 138479633
1-[(3R,4S)-4-[(5-bromo-2-fluorophenyl)methylamino]-3-methylpiperidin-1-yl]ethanone
CID 97093478
(2R)-1-acetyl-N-[[5-(4-fluorophenyl)furan-2-yl]methyl]pyrrolidine-2-carboxamide
CID 125447070
2-(azetidin-3-ylidene)-N-[(5-bromo-2-fluorophenyl)methyl]propanamide
CID 116677377
1-(benzenesulfonyl)-N-[2-(5-bromo-2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide
CID 60589919
(1S,2S,5R)-2-[(5-bromo-2-fluorophenyl)methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 122439631

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[(5-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-acetyl-N-[(5-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide (CID 47162787) is 1-acetyl-N-[(5-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-acetyl-N-[(5-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-acetyl-N-[(5-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide is CC(=O)N1CCCC1C(=O)NCc1cc(Br)ccc1F.
What is the InChIKey of 1-acetyl-N-[(5-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is HJHVOYOHKFEKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN2O2/c1-9(19)18-6-2-3-13(18)14(20)17-8-10-7-11(15)4-5-12(10)16/h4-5,7,13H,2-3,6,8H2,1H3,(H,17,20).
What are the key properties of 1-acetyl-N-[(5-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide?
1-acetyl-N-[(5-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 343.20 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-[(5-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 47162787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).