N-(3-acetyl-4-fluorophenyl)pyrrolidine-1-carboxamide;N-[3-(2-bromoacetyl)-4-fluorophenyl]pyrrolidine-1-carboxamide

C26H29BrF2N4O4 — CID 159953143

IUPACN-(3-acetyl-4-fluorophenyl)pyrrolidine-1-carboxamide;N-[3-(2-bromoacetyl)-4-fluorophenyl]pyrrolidine-1-carboxamide
SMILESCC(=O)c1cc(NC(=O)N2CCCC2)ccc1F.O=C(CBr)c1cc(NC(=O)N2CCCC2)ccc1F
InChIInChI=1S/C13H14BrFN2O2.C13H15FN2O2/c14-8-12(18)10-7-9(3-4-11(10)15)16-13(19)17-5-1-2-6-17;1-9(17)11-8-10(4-5-12(11)14)15-13(18)16-6-2-3-7-16/h3-4,7H,1-2,5-6,8H2,(H,16,19);4-5,8H,2-3,6-7H2,1H3,(H,15,18)
InChIKeyOCJGYLYSAWFBDV-UHFFFAOYSA-N
MW579.44 g/mol
LogP5.69
Rot. Bonds5

About N-(3-acetyl-4-fluorophenyl)pyrrolidine-1-carboxamide;N-[3-(2-bromoacetyl)-4-fluorophenyl]pyrrolidine-1-carboxamide

N-(3-acetyl-4-fluorophenyl)pyrrolidine-1-carboxamide;N-[3-(2-bromoacetyl)-4-fluorophenyl]pyrrolidine-1-carboxamide (PubChem CID 159953143) has the molecular formula C26H29BrF2N4O4 and a molecular weight of 579.44 g/mol. Its IUPAC name is N-(3-acetyl-4-fluorophenyl)pyrrolidine-1-carboxamide;N-[3-(2-bromoacetyl)-4-fluorophenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-(3-acetyl-4-fluorophenyl)pyrrolidine-1-carboxamide;N-[3-(2-bromoacetyl)-4-fluorophenyl]pyrrolidine-1-carboxamide
PubChem CID159953143
Molecular FormulaC26H29BrF2N4O4
Molecular Weight579.44 g/mol
Exact Mass578.13
IUPAC NameN-(3-acetyl-4-fluorophenyl)pyrrolidine-1-carboxamide;N-[3-(2-bromoacetyl)-4-fluorophenyl]pyrrolidine-1-carboxamide
SMILESCC(=O)c1cc(NC(=O)N2CCCC2)ccc1F.O=C(CBr)c1cc(NC(=O)N2CCCC2)ccc1F
InChIInChI=1S/C13H14BrFN2O2.C13H15FN2O2/c14-8-12(18)10-7-9(3-4-11(10)15)16-13(19)17-5-1-2-6-17;1-9(17)11-8-10(4-5-12(11)14)15-13(18)16-6-2-3-7-16/h3-4,7H,1-2,5-6,8H2,(H,16,19);4-5,8H,2-3,6-7H2,1H3,(H,15,18)
InChIKeyOCJGYLYSAWFBDV-UHFFFAOYSA-N
XLogP5.69
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.44
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-difluorophenyl)piperidine-1-carboxamide
CID 90728139
N-(3-chloro-4-fluorophenyl)piperidine-1-carboxamide
CID 108987923
N-(4-fluoro-3-methoxyphenyl)azepane-1-carboxamide
CID 114839187
N-(3-acetyl-4-fluorophenyl)-2-(hydroxymethyl)-2-methylazetidine-1-carboxamide
CID 138007026
N-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 47456948
2-methyl-5-(pyrrolidine-1-carbonylamino)benzoic acid
CID 63654397
2-methyl-5-(piperidine-1-carbonylamino)benzoic acid
CID 63653011
5-(azocane-1-carbonylamino)-2-bromobenzoic acid
CID 115296680
2-bromo-5-(piperidine-1-carbonylamino)benzoic acid
CID 115295940
N-[3-fluoro-4-(methylsulfonylmethyl)phenyl]pyrrolidine-1-carboxamide
CID 71970733
N-(3-fluoro-4-nitrophenyl)piperidine-1-carboxamide
CID 116657035
N-(3,4-difluorophenyl)-4-methylpiperazine-1-carboxamide
CID 21019691

Frequently Asked Questions

What is the IUPAC name of N-(3-acetyl-4-fluorophenyl)pyrrolidine-1-carboxamide;N-[3-(2-bromoacetyl)-4-fluorophenyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-(3-acetyl-4-fluorophenyl)pyrrolidine-1-carboxamide;N-[3-(2-bromoacetyl)-4-fluorophenyl]pyrrolidine-1-carboxamide (CID 159953143) is N-(3-acetyl-4-fluorophenyl)pyrrolidine-1-carboxamide;N-[3-(2-bromoacetyl)-4-fluorophenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-(3-acetyl-4-fluorophenyl)pyrrolidine-1-carboxamide;N-[3-(2-bromoacetyl)-4-fluorophenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-(3-acetyl-4-fluorophenyl)pyrrolidine-1-carboxamide;N-[3-(2-bromoacetyl)-4-fluorophenyl]pyrrolidine-1-carboxamide is CC(=O)c1cc(NC(=O)N2CCCC2)ccc1F.O=C(CBr)c1cc(NC(=O)N2CCCC2)ccc1F.
What is the InChIKey of N-(3-acetyl-4-fluorophenyl)pyrrolidine-1-carboxamide;N-[3-(2-bromoacetyl)-4-fluorophenyl]pyrrolidine-1-carboxamide?
The InChIKey is OCJGYLYSAWFBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2O2.C13H15FN2O2/c14-8-12(18)10-7-9(3-4-11(10)15)16-13(19)17-5-1-2-6-17;1-9(17)11-8-10(4-5-12(11)14)15-13(18)16-6-2-3-7-16/h3-4,7H,1-2,5-6,8H2,(H,16,19);4-5,8H,2-3,6-7H2,1H3,(H,15,18).
What are the key properties of N-(3-acetyl-4-fluorophenyl)pyrrolidine-1-carboxamide;N-[3-(2-bromoacetyl)-4-fluorophenyl]pyrrolidine-1-carboxamide?
N-(3-acetyl-4-fluorophenyl)pyrrolidine-1-carboxamide;N-[3-(2-bromoacetyl)-4-fluorophenyl]pyrrolidine-1-carboxamide has a molecular weight of 579.44 g/mol, XLogP of 5.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetyl-4-fluorophenyl)pyrrolidine-1-carboxamide;N-[3-(2-bromoacetyl)-4-fluorophenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 159953143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).