N-[1-(2,4-difluorophenyl)-3-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]acetamide

C17H23F2N3O2 — CID 119539315

IUPACN-[1-(2,4-difluorophenyl)-3-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]acetamide
SMILESCNCC1CCN(C(=O)CC(NC(C)=O)c2ccc(F)cc2F)C1
InChIInChI=1S/C17H23F2N3O2/c1-11(23)21-16(14-4-3-13(18)7-15(14)19)8-17(24)22-6-5-12(10-22)9-20-2/h3-4,7,12,16,20H,5-6,8-10H2,1-2H3,(H,21,23)
InChIKeyRUHFXILZSDWMBS-UHFFFAOYSA-N
MW339.39 g/mol
LogP1.60
Rot. Bonds6

About N-[1-(2,4-difluorophenyl)-3-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]acetamide

N-[1-(2,4-difluorophenyl)-3-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]acetamide (PubChem CID 119539315) has the molecular formula C17H23F2N3O2 and a molecular weight of 339.39 g/mol. Its IUPAC name is N-[1-(2,4-difluorophenyl)-3-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]acetamide.

Molecular Properties

Compound NameN-[1-(2,4-difluorophenyl)-3-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]acetamide
PubChem CID119539315
Molecular FormulaC17H23F2N3O2
Molecular Weight339.39 g/mol
Exact Mass339.18
IUPAC NameN-[1-(2,4-difluorophenyl)-3-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]acetamide
SMILESCNCC1CCN(C(=O)CC(NC(C)=O)c2ccc(F)cc2F)C1
InChIInChI=1S/C17H23F2N3O2/c1-11(23)21-16(14-4-3-13(18)7-15(14)19)8-17(24)22-6-5-12(10-22)9-20-2/h3-4,7,12,16,20H,5-6,8-10H2,1-2H3,(H,21,23)
InChIKeyRUHFXILZSDWMBS-UHFFFAOYSA-N
XLogP1.60
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(2,4-difluorophenyl)-3-[4-(methylamino)piperidin-1-yl]-3-oxopropyl]acetamide;hydrochloride
CID 119560695
N-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-1-(2,4-difluorophenyl)-3-oxopropyl]acetamide;hydrochloride
CID 120816478
N-[1-(4-chlorophenyl)-3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]acetamide;hydrochloride
CID 119545597
4-(2,4-difluorophenoxy)-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
CID 124612549
N-[3-[4-(methylaminomethyl)piperidin-1-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide
CID 119546172
2-(4-fluorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 119538326
N-[1-(4-bromophenyl)-3-[3-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]acetamide;hydrochloride
CID 119398231
[3-[3-(methylaminomethyl)pyrrolidin-1-yl]-1-(2-methylphenyl)-3-oxopropyl]urea;hydrochloride
CID 119538615
N-[1-(2,4-difluorophenyl)-3-(2,3-dimethylpiperazin-1-yl)-3-oxopropyl]acetamide;hydrochloride
CID 120572381
2-(4-fluorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119538325
(2R)-2-(2,4-difluorophenoxy)-3-methyl-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
CID 125146491
(4-fluorophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 63264042

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-difluorophenyl)-3-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]acetamide?
The IUPAC name of N-[1-(2,4-difluorophenyl)-3-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]acetamide (CID 119539315) is N-[1-(2,4-difluorophenyl)-3-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]acetamide.
What is the SMILES notation for N-[1-(2,4-difluorophenyl)-3-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]acetamide?
The canonical SMILES for N-[1-(2,4-difluorophenyl)-3-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]acetamide is CNCC1CCN(C(=O)CC(NC(C)=O)c2ccc(F)cc2F)C1.
What is the InChIKey of N-[1-(2,4-difluorophenyl)-3-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]acetamide?
The InChIKey is RUHFXILZSDWMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2N3O2/c1-11(23)21-16(14-4-3-13(18)7-15(14)19)8-17(24)22-6-5-12(10-22)9-20-2/h3-4,7,12,16,20H,5-6,8-10H2,1-2H3,(H,21,23).
What are the key properties of N-[1-(2,4-difluorophenyl)-3-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]acetamide?
N-[1-(2,4-difluorophenyl)-3-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]acetamide has a molecular weight of 339.39 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-difluorophenyl)-3-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]acetamide is sourced from PubChem (CID 119539315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).