2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide

C17H23F3N4O2 — CID 120771602

IUPAC2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
SMILESCC(C(=O)NCC(=O)Nc1ccc(F)c(F)c1F)N1CCC(C)(CN)C1
InChIInChI=1S/C17H23F3N4O2/c1-10(24-6-5-17(2,8-21)9-24)16(26)22-7-13(25)23-12-4-3-11(18)14(19)15(12)20/h3-4,10H,5-9,21H2,1-2H3,(H,22,26)(H,23,25)
InChIKeyFFXPHXIBQZNASF-UHFFFAOYSA-N
MW372.39 g/mol
LogP1.22
Rot. Bonds6

About 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide

2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide (PubChem CID 120771602) has the molecular formula C17H23F3N4O2 and a molecular weight of 372.39 g/mol. Its IUPAC name is 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide.

Molecular Properties

Compound Name2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
PubChem CID120771602
Molecular FormulaC17H23F3N4O2
Molecular Weight372.39 g/mol
Exact Mass372.18
IUPAC Name2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
SMILESCC(C(=O)NCC(=O)Nc1ccc(F)c(F)c1F)N1CCC(C)(CN)C1
InChIInChI=1S/C17H23F3N4O2/c1-10(24-6-5-17(2,8-21)9-24)16(26)22-7-13(25)23-12-4-3-11(18)14(19)15(12)20/h3-4,10H,5-9,21H2,1-2H3,(H,22,26)(H,23,25)
InChIKeyFFXPHXIBQZNASF-UHFFFAOYSA-N
XLogP1.22
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-hydroxypiperidin-1-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 46614754
(2S)-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 26495308
2-amino-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide;hydrochloride
CID 119268558
2-[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 46571611
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(4-ethylphenyl)propanamide;hydrochloride
CID 120771539
2-[2-(4-fluorophenyl)morpholin-4-yl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 46571507
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(2,6-diethylphenyl)propanamide
CID 120771521
(2R)-2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 30634339
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(2-propan-2-ylphenyl)propanamide;hydrochloride
CID 120771900
1-[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl]-N-phenylpiperidine-3-carboxamide
CID 46687552
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[2-(difluoromethoxy)phenyl]propanamide
CID 120772820
(2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 2515229

Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide?
The IUPAC name of 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide (CID 120771602) is 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide.
What is the SMILES notation for 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide?
The canonical SMILES for 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide is CC(C(=O)NCC(=O)Nc1ccc(F)c(F)c1F)N1CCC(C)(CN)C1.
What is the InChIKey of 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide?
The InChIKey is FFXPHXIBQZNASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N4O2/c1-10(24-6-5-17(2,8-21)9-24)16(26)22-7-13(25)23-12-4-3-11(18)14(19)15(12)20/h3-4,10H,5-9,21H2,1-2H3,(H,22,26)(H,23,25).
What are the key properties of 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide?
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide has a molecular weight of 372.39 g/mol, XLogP of 1.22, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide is sourced from PubChem (CID 120771602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).