4-amino-3,5-difluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide

C13H17F2N3O — CID 63184925

IUPAC4-amino-3,5-difluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
SMILESCN1CCC(CNC(=O)c2cc(F)c(N)c(F)c2)C1
InChIInChI=1S/C13H17F2N3O/c1-18-3-2-8(7-18)6-17-13(19)9-4-10(14)12(16)11(15)5-9/h4-5,8H,2-3,6-7,16H2,1H3,(H,17,19)
InChIKeyDRRUZJKLLQVASA-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.23
Rot. Bonds3

About 4-amino-3,5-difluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide

4-amino-3,5-difluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide (PubChem CID 63184925) has the molecular formula C13H17F2N3O and a molecular weight of 269.30 g/mol. Its IUPAC name is 4-amino-3,5-difluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide.

Molecular Properties

Compound Name4-amino-3,5-difluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
PubChem CID63184925
Molecular FormulaC13H17F2N3O
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Name4-amino-3,5-difluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
SMILESCN1CCC(CNC(=O)c2cc(F)c(N)c(F)c2)C1
InChIInChI=1S/C13H17F2N3O/c1-18-3-2-8(7-18)6-17-13(19)9-4-10(14)12(16)11(15)5-9/h4-5,8H,2-3,6-7,16H2,1H3,(H,17,19)
InChIKeyDRRUZJKLLQVASA-UHFFFAOYSA-N
XLogP1.23
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3,5-difluoro-N-[(1-methylpiperidin-4-yl)methyl]benzamide
CID 63185576
4-amino-3,5-difluoro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzamide
CID 63185116
4-amino-3-fluoro-N-[(1-methylpiperidin-4-yl)methyl]benzamide
CID 62682426
4-amino-3,5-difluoro-N-(1-methylpyrrolidin-3-yl)benzamide
CID 63185966
3-amino-5-methoxy-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
CID 81089783
3-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]-4-nitrobenzamide
CID 62681454
4-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]benzoic acid
CID 54926955
6-amino-N-[(1-methylpyrrolidin-3-yl)methyl]pyridine-3-carboxamide
CID 62160287
3,5-dihydroxy-N-[(1-methylpiperidin-4-yl)methyl]benzamide
CID 104938964
2-chloro-6-hydrazinyl-N-[(1-methylpyrrolidin-3-yl)methyl]pyridine-4-carboxamide
CID 62235791
3,4,5-trifluoro-N-[2-(1-methylpiperidin-4-yl)ethyl]benzamide
CID 115610737
3,4-dimethoxy-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
CID 110737466

Frequently Asked Questions

What is the IUPAC name of 4-amino-3,5-difluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide?
The IUPAC name of 4-amino-3,5-difluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide (CID 63184925) is 4-amino-3,5-difluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide.
What is the SMILES notation for 4-amino-3,5-difluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide?
The canonical SMILES for 4-amino-3,5-difluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide is CN1CCC(CNC(=O)c2cc(F)c(N)c(F)c2)C1.
What is the InChIKey of 4-amino-3,5-difluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide?
The InChIKey is DRRUZJKLLQVASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O/c1-18-3-2-8(7-18)6-17-13(19)9-4-10(14)12(16)11(15)5-9/h4-5,8H,2-3,6-7,16H2,1H3,(H,17,19).
What are the key properties of 4-amino-3,5-difluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide?
4-amino-3,5-difluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide has a molecular weight of 269.30 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3,5-difluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide is sourced from PubChem (CID 63184925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).