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

C12H13F2N3O2 — CID 107121122

IUPAC3-amino-2,5-difluoro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide
SMILESNc1cc(F)cc(C(=O)NCC2CCC(=O)N2)c1F
InChIInChI=1S/C12H13F2N3O2/c13-6-3-8(11(14)9(15)4-6)12(19)16-5-7-1-2-10(18)17-7/h3-4,7H,1-2,5,15H2,(H,16,19)(H,17,18)
InChIKeyDMIYUHMQNQMDRY-UHFFFAOYSA-N
MW269.25 g/mol
LogP0.56
Rot. Bonds3

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

3-amino-2,5-difluoro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide (PubChem CID 107121122) has the molecular formula C12H13F2N3O2 and a molecular weight of 269.25 g/mol. Its IUPAC name is 3-amino-2,5-difluoro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide.

Molecular Properties

Compound Name3-amino-2,5-difluoro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide
PubChem CID107121122
Molecular FormulaC12H13F2N3O2
Molecular Weight269.25 g/mol
Exact Mass269.10
IUPAC Name3-amino-2,5-difluoro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide
SMILESNc1cc(F)cc(C(=O)NCC2CCC(=O)N2)c1F
InChIInChI=1S/C12H13F2N3O2/c13-6-3-8(11(14)9(15)4-6)12(19)16-5-7-1-2-10(18)17-7/h3-4,7H,1-2,5,15H2,(H,16,19)(H,17,18)
InChIKeyDMIYUHMQNQMDRY-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-2,6-difluoro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide
CID 79772902
3-amino-2,5-difluoro-N-[(2-hydroxycyclohexyl)methyl]benzamide
CID 107121147
3-amino-2,5-difluoro-N-[(3-hydroxycyclopentyl)methyl]benzamide
CID 106118728
2-fluoro-3-methyl-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide
CID 80711647
3-amino-2,5-difluoro-N-(oxolan-3-ylmethyl)benzamide
CID 107120671
3-fluoro-2-hydrazinyl-N-[(5-oxopyrrolidin-2-yl)methyl]pyridine-4-carboxamide
CID 105388397
5-amino-2-chloro-N-[(5-oxopyrrolidin-2-yl)methyl]pyridine-3-carboxamide
CID 114045997
2,4-dibromo-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide
CID 113345292
3-amino-N-[(1,4-dimethylpiperazin-2-yl)methyl]-2,5-difluorobenzamide
CID 107121092
4-bromo-N-[(5-oxopyrrolidin-2-yl)methyl]-2-sulfanylbenzamide
CID 107030755
2-chloro-N-[(5-oxopyrrolidin-2-yl)methyl]-5-sulfanylbenzamide
CID 107030749
4-bromo-N-[(5-oxopyrrolidin-2-yl)methyl]-2-(trifluoromethyl)benzamide
CID 103925282

Frequently Asked Questions

What is the IUPAC name of 3-amino-2,5-difluoro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide?
The IUPAC name of 3-amino-2,5-difluoro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide (CID 107121122) is 3-amino-2,5-difluoro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide.
What is the SMILES notation for 3-amino-2,5-difluoro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide?
The canonical SMILES for 3-amino-2,5-difluoro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide is Nc1cc(F)cc(C(=O)NCC2CCC(=O)N2)c1F.
What is the InChIKey of 3-amino-2,5-difluoro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide?
The InChIKey is DMIYUHMQNQMDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3O2/c13-6-3-8(11(14)9(15)4-6)12(19)16-5-7-1-2-10(18)17-7/h3-4,7H,1-2,5,15H2,(H,16,19)(H,17,18).
What are the key properties of 3-amino-2,5-difluoro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide?
3-amino-2,5-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-2,5-difluoro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide is sourced from PubChem (CID 107121122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).