3-amino-2,6-difluoro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide

C12H13F2N3O2 — CID 79772902

IUPAC3-amino-2,6-difluoro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide
SMILESNc1ccc(F)c(C(=O)NCC2CCC(=O)N2)c1F
InChIInChI=1S/C12H13F2N3O2/c13-7-2-3-8(15)11(14)10(7)12(19)16-5-6-1-4-9(18)17-6/h2-3,6H,1,4-5,15H2,(H,16,19)(H,17,18)
InChIKeyWPPZKHJNESVUCI-UHFFFAOYSA-N
MW269.25 g/mol
LogP0.56
Rot. Bonds3

About 3-amino-2,6-difluoro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide

3-amino-2,6-difluoro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide (PubChem CID 79772902) has the molecular formula C12H13F2N3O2 and a molecular weight of 269.25 g/mol. Its IUPAC name is 3-amino-2,6-difluoro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide.

Molecular Properties

Compound Name3-amino-2,6-difluoro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide
PubChem CID79772902
Molecular FormulaC12H13F2N3O2
Molecular Weight269.25 g/mol
Exact Mass269.10
IUPAC Name3-amino-2,6-difluoro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide
SMILESNc1ccc(F)c(C(=O)NCC2CCC(=O)N2)c1F
InChIInChI=1S/C12H13F2N3O2/c13-7-2-3-8(15)11(14)10(7)12(19)16-5-6-1-4-9(18)17-6/h2-3,6H,1,4-5,15H2,(H,16,19)(H,17,18)
InChIKeyWPPZKHJNESVUCI-UHFFFAOYSA-N
XLogP0.56
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2,5-difluoro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide
CID 107121122
3-amino-N-(cyclohexylmethyl)-2,6-difluorobenzamide
CID 79773789
3-amino-2,6-difluoro-N-[(2-hydroxycyclohexyl)methyl]benzamide
CID 79773461
2-fluoro-3-methyl-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide
CID 80711647
3-amino-2,6-difluoro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzamide
CID 79772907
3-amino-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2,6-difluorobenzamide
CID 79758259
3-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-2,6-difluorobenzamide
CID 81041559
3-fluoro-2-hydrazinyl-N-[(5-oxopyrrolidin-2-yl)methyl]pyridine-4-carboxamide
CID 105388397
3-amino-N-[(1-ethylpyrrolidin-3-yl)methyl]-2,6-difluorobenzamide
CID 79772808
3-amino-2,6-difluoro-N-(oxan-3-ylmethyl)benzamide
CID 79773802
4-methylsulfanyl-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide
CID 91792844
6-fluoro-N-[(5-oxopyrrolidin-2-yl)methyl]pyridine-2-carboxamide
CID 115497910

Frequently Asked Questions

What is the IUPAC name of 3-amino-2,6-difluoro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide?
The IUPAC name of 3-amino-2,6-difluoro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide (CID 79772902) is 3-amino-2,6-difluoro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide.
What is the SMILES notation for 3-amino-2,6-difluoro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide?
The canonical SMILES for 3-amino-2,6-difluoro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide is Nc1ccc(F)c(C(=O)NCC2CCC(=O)N2)c1F.
What is the InChIKey of 3-amino-2,6-difluoro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide?
The InChIKey is WPPZKHJNESVUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3O2/c13-7-2-3-8(15)11(14)10(7)12(19)16-5-6-1-4-9(18)17-6/h2-3,6H,1,4-5,15H2,(H,16,19)(H,17,18).
What are the key properties of 3-amino-2,6-difluoro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide?
3-amino-2,6-difluoro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide has a molecular weight of 269.25 g/mol, XLogP of 0.56, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2,6-difluoro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide is sourced from PubChem (CID 79772902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).