N-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide

C15H19F2N3O2 — CID 119411680

IUPACN-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide
SMILESN[C@@H]1CCN(C(=O)CCCNC(=O)c2ccc(F)cc2F)C1
InChIInChI=1S/C15H19F2N3O2/c16-10-3-4-12(13(17)8-10)15(22)19-6-1-2-14(21)20-7-5-11(18)9-20/h3-4,8,11H,1-2,5-7,9,18H2,(H,19,22)/t11-/m1/s1
InChIKeyRZVAWFWVSQFJSE-LLVKDONJSA-N
MW311.33 g/mol
LogP1.03
Rot. Bonds5

About N-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide

N-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide (PubChem CID 119411680) has the molecular formula C15H19F2N3O2 and a molecular weight of 311.33 g/mol. Its IUPAC name is N-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide.

Molecular Properties

Compound NameN-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide
PubChem CID119411680
Molecular FormulaC15H19F2N3O2
Molecular Weight311.33 g/mol
Exact Mass311.14
IUPAC NameN-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide
SMILESN[C@@H]1CCN(C(=O)CCCNC(=O)c2ccc(F)cc2F)C1
InChIInChI=1S/C15H19F2N3O2/c16-10-3-4-12(13(17)8-10)15(22)19-6-1-2-14(21)20-7-5-11(18)9-20/h3-4,8,11H,1-2,5-7,9,18H2,(H,19,22)/t11-/m1/s1
InChIKeyRZVAWFWVSQFJSE-LLVKDONJSA-N
XLogP1.03
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide
CID 119485573
N-[4-[4-(aminomethyl)piperidin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide;hydrochloride
CID 119423550
2,4-difluoro-N-[4-(3-methylpiperidin-1-yl)-4-oxobutyl]benzamide
CID 51192571
N-[4-(4-cyclopentylpiperazin-1-yl)-4-oxobutyl]-2,4-difluorobenzamide
CID 134020823
N-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2,4-difluorobenzamide
CID 43018890
2,4-difluoro-N-[4-[3-[[(3-fluorophenyl)carbamoylamino]methyl]piperidin-1-yl]-4-oxobutyl]benzamide
CID 56503549
N-[4-(4-aminopiperidin-1-yl)-4-oxobutyl]-4-fluorobenzamide
CID 119373798
N-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-4-chlorobenzamide;hydrochloride
CID 119411425
N-[4-(1,4-diazepan-1-yl)-4-oxobutyl]-2,4-difluorobenzamide;hydrochloride
CID 119416755
(3-aminopyrrolidin-1-yl)-(2,4-difluorophenyl)methanone
CID 62069041
N-[3-(4-aminopiperidin-1-yl)-3-oxopropyl]-2-bromo-5-fluorobenzamide;hydrochloride
CID 119375106
N-[4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide
CID 26418691

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide?
The IUPAC name of N-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide (CID 119411680) is N-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide.
What is the SMILES notation for N-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide?
The canonical SMILES for N-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide is N[C@@H]1CCN(C(=O)CCCNC(=O)c2ccc(F)cc2F)C1.
What is the InChIKey of N-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide?
The InChIKey is RZVAWFWVSQFJSE-LLVKDONJSA-N. The full InChI is InChI=1S/C15H19F2N3O2/c16-10-3-4-12(13(17)8-10)15(22)19-6-1-2-14(21)20-7-5-11(18)9-20/h3-4,8,11H,1-2,5-7,9,18H2,(H,19,22)/t11-/m1/s1.
What are the key properties of N-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide?
N-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide has a molecular weight of 311.33 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide is sourced from PubChem (CID 119411680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).