3-amino-N-[[1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidin-2-yl]methyl]propanamide;hydrochloride

C19H27ClFN3O3 — CID 120579536

IUPAC3-amino-N-[[1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidin-2-yl]methyl]propanamide;hydrochloride
SMILESCl.NCCC(=O)NCC1CCCCN1C(=O)CCC(=O)c1ccc(F)cc1
InChIInChI=1S/C19H26FN3O3.ClH/c20-15-6-4-14(5-7-15)17(24)8-9-19(26)23-12-2-1-3-16(23)13-22-18(25)10-11-21;/h4-7,16H,1-3,8-13,21H2,(H,22,25);1H
InChIKeyMLRNYVWSYULUPJ-UHFFFAOYSA-N
MW399.89 g/mol
LogP2.06
Rot. Bonds8

About 3-amino-N-[[1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidin-2-yl]methyl]propanamide;hydrochloride

3-amino-N-[[1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidin-2-yl]methyl]propanamide;hydrochloride (PubChem CID 120579536) has the molecular formula C19H27ClFN3O3 and a molecular weight of 399.89 g/mol. Its IUPAC name is 3-amino-N-[[1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidin-2-yl]methyl]propanamide;hydrochloride.

Molecular Properties

Compound Name3-amino-N-[[1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidin-2-yl]methyl]propanamide;hydrochloride
PubChem CID120579536
Molecular FormulaC19H27ClFN3O3
Molecular Weight399.89 g/mol
Exact Mass399.17
IUPAC Name3-amino-N-[[1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidin-2-yl]methyl]propanamide;hydrochloride
SMILESCl.NCCC(=O)NCC1CCCCN1C(=O)CCC(=O)c1ccc(F)cc1
InChIInChI=1S/C19H26FN3O3.ClH/c20-15-6-4-14(5-7-15)17(24)8-9-19(26)23-12-2-1-3-16(23)13-22-18(25)10-11-21;/h4-7,16H,1-3,8-13,21H2,(H,22,25);1H
InChIKeyMLRNYVWSYULUPJ-UHFFFAOYSA-N
XLogP2.06
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.89
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-amino-N-[[1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidin-2-yl]methyl]propanamide;hydrochloride with MolForge

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Related Compounds

3-amino-N-[[1-(4-oxo-4-phenylbutanoyl)piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120579480
1-[2-(aminomethyl)piperidin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione;hydrochloride
CID 119468463
3-amino-N-[[1-[3-(4-fluorophenoxy)propanoyl]piperidin-2-yl]methyl]propanamide
CID 120578777
3-amino-N-[[1-[4-(4-fluorophenoxy)butanoyl]piperidin-2-yl]methyl]propanamide
CID 120579145
3-amino-N-[[1-[2-(2,5-difluorophenyl)acetyl]piperidin-2-yl]methyl]propanamide
CID 120578823
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione
CID 119633314
3-amino-N-[[1-[3-(2-fluorophenoxy)propanoyl]piperidin-2-yl]methyl]propanamide
CID 120580345
1-(4-fluorophenyl)-4-[2-(methylaminomethyl)pyrrolidin-1-yl]butane-1,4-dione
CID 119650890
3-amino-N-[[1-(3-cyclopentylpropanoyl)piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120579242
3-amino-N-[[1-(3-methoxypropanoyl)piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120579984
3-amino-N-[[1-(4-phenylbutanoyl)piperidin-2-yl]methyl]propanamide
CID 120579429
3-amino-N-[[1-(3-bromo-4-fluorobenzoyl)piperidin-2-yl]methyl]propanamide
CID 120578179

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidin-2-yl]methyl]propanamide;hydrochloride?
The IUPAC name of 3-amino-N-[[1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidin-2-yl]methyl]propanamide;hydrochloride (CID 120579536) is 3-amino-N-[[1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidin-2-yl]methyl]propanamide;hydrochloride.
What is the SMILES notation for 3-amino-N-[[1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidin-2-yl]methyl]propanamide;hydrochloride?
The canonical SMILES for 3-amino-N-[[1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidin-2-yl]methyl]propanamide;hydrochloride is Cl.NCCC(=O)NCC1CCCCN1C(=O)CCC(=O)c1ccc(F)cc1.
What is the InChIKey of 3-amino-N-[[1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidin-2-yl]methyl]propanamide;hydrochloride?
The InChIKey is MLRNYVWSYULUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN3O3.ClH/c20-15-6-4-14(5-7-15)17(24)8-9-19(26)23-12-2-1-3-16(23)13-22-18(25)10-11-21;/h4-7,16H,1-3,8-13,21H2,(H,22,25);1H.
What are the key properties of 3-amino-N-[[1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidin-2-yl]methyl]propanamide;hydrochloride?
3-amino-N-[[1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidin-2-yl]methyl]propanamide;hydrochloride has a molecular weight of 399.89 g/mol, XLogP of 2.06, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[[1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidin-2-yl]methyl]propanamide;hydrochloride is sourced from PubChem (CID 120579536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).